GENERAL INFO
Title:
/ACET/OPTFREQ B3
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1014
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 22 H 19 Cl 1 P 1 Rh 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:
-1761.66938437
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5738
3.3775
-0.0681
4.9178
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-168.4908
-172.9837
-153.6342
7.9140
0.0165
0.2275
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1761.66938437
Eh
Zero-point correction
0.333693
Eh
Thermal correction to Energy
0.359696
Eh
Thermal correction to Enthalpy
0.360640
Eh
Thermal correction to Gibbs Free Energy
0.275102
Eh
Sum of electronic and zero-point Energies
-1761.335692
Eh
Sum of electronic and thermal Energies
-1761.309689
Eh
Sum of electronic and thermal Enthalpies
-1761.308744
Eh
Sum of electronic and thermal Free Energies
-1761.394283
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3874
28.3960
33.0088
38.5826
43.1371
55.7957
66.4668
70.6176
78.8615
84.3896
107.9630
123.3651
130.8690
142.0089
161.7359
188.0669
195.4513
217.9016
232.6566
247.5452
250.6007
255.9704
276.0921
278.7503
305.8396
359.2752
407.6899
409.3551
415.3267
424.6274
435.2891
441.0136
447.4687
462.3949
500.7125
522.5049
534.8523
627.6029
628.4995
629.5041
653.6716
679.7689
686.5540
694.7372
697.5523
707.2768
709.7661
712.5694
713.5448
715.6070
724.4851
740.5706
760.1736
762.0527
768.3513
778.1931
785.7555
860.1336
864.3841
871.8755
939.3747
940.5288
952.4472
989.1319
991.0006
1000.8739
1011.4179
1011.8458
1012.7462
1012.8740
1015.6254
1021.5947
1048.5988
1048.7185
1049.5370
1104.7410
1106.5184
1108.3426
1110.0863
1112.1584
1115.9564
1181.4686
1181.6382
1182.5655
1209.6054
1210.4708
1216.0763
1318.8950
1325.4346
1328.9803
1354.6927
1355.8807
1359.2307
1459.9408
1463.6928
1465.0763
1509.8114
1510.5959
1512.0942
1620.9069
1623.7635
1625.4866
1638.2766
1639.6001
1640.4125
1828.1910
1922.6174
3169.7233
3170.1917
3170.2465
3180.0227
3180.9784
3181.3699
3191.3913
3191.4941
3192.0480
3199.2194
3199.5792
3199.8602
3202.3047
3203.2515
3203.8365
3296.2504
3364.9462
3368.4277
3449.9328
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4682
3.4029
0.0853
4.8596
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-168.0892
-172.4686
-154.0220
7.6757
0.3988
-0.6547
Report data
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