GENERAL INFO
Title:
/OPTFREQ PRODUCT_3AAP
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/689
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Artigas, Albert
Formula:
C 20 H 25 N 1 O 4 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1531.07226131
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0854
3.9324
2.2450
4.5290
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0632
-174.5700
-158.6497
-21.6591
2.4951
2.7728
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1531.07226131
Eh
Zero-point correction
0.422384
Eh
Thermal correction to Energy
0.447068
Eh
Thermal correction to Enthalpy
0.448012
Eh
Thermal correction to Gibbs Free Energy
0.367297
Eh
Sum of electronic and zero-point Energies
-1530.649878
Eh
Sum of electronic and thermal Energies
-1530.625193
Eh
Sum of electronic and thermal Enthalpies
-1530.624249
Eh
Sum of electronic and thermal Free Energies
-1530.704964
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3477
25.7303
43.4095
57.3458
66.3830
72.0436
77.1116
83.5848
96.1735
119.2365
128.1470
144.0067
165.8132
170.0271
196.0098
212.8511
234.2565
256.7287
262.1609
269.2958
280.1204
305.3129
327.2346
345.5220
348.5909
374.0151
380.9588
394.5126
412.8388
426.9655
447.5807
464.1078
471.2435
479.6173
513.2234
524.5264
533.8314
569.7185
601.5076
613.2559
635.7929
643.3438
659.9006
695.9188
711.4129
719.3712
773.6614
784.2229
793.2407
805.7914
813.7439
830.4540
847.6651
854.3510
870.6608
877.3121
909.6364
919.3169
934.7310
960.6607
969.5367
974.3561
981.8988
989.2735
1007.0089
1014.4378
1026.7693
1032.9303
1049.3587
1053.9307
1064.9165
1075.5038
1080.3653
1110.3461
1113.6065
1123.9758
1139.0669
1154.2199
1167.0768
1183.1330
1199.3751
1205.9573
1207.4520
1215.9885
1230.0545
1230.4960
1234.6589
1281.1580
1286.7336
1292.3574
1317.6729
1319.3577
1325.9186
1332.5787
1344.2974
1347.8515
1353.2008
1354.2549
1369.1714
1378.4431
1380.5451
1393.8523
1396.1289
1417.0429
1424.8452
1445.9346
1454.4499
1455.8425
1459.8856
1463.7163
1466.6911
1467.8321
1468.8905
1481.2075
1483.2976
1485.0223
1521.3992
1622.9328
1647.4759
1668.9007
1693.3040
1795.8781
2988.4189
3016.5469
3027.4454
3030.6450
3039.0606
3040.5520
3047.9257
3068.8872
3078.7428
3082.4087
3083.0848
3092.2655
3098.9673
3112.2453
3115.3360
3121.2737
3130.6766
3131.1987
3152.9877
3155.1019
3175.7578
3177.5898
3213.8657
3214.3043
3217.3424
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0854
3.9324
2.2451
4.5289
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.0632
-174.5702
-158.6498
-21.6589
2.4950
2.7728
Report data
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