GENERAL INFO
Title:
T2_TS_PT
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1766
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Borowski, Tomasz
Formula:
C 19 H 13 N 1 O 2
Calculation type:
Single point TS
Method(s):
RwB97XD TD-FC - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-937.081924664
Eh
Zero-point correction
0.267366
Eh
Thermal correction to Energy
0.283516
Eh
Thermal correction to Enthalpy
0.284460
Eh
Thermal correction to Gibbs Free Energy
0.223142
Eh
Sum of electronic and zero-point Energies
-936.739710
Eh
Sum of electronic and thermal Energies
-936.723560
Eh
Sum of electronic and thermal Enthalpies
-936.722616
Eh
Sum of electronic and thermal Free Energies
-936.783934
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1409.6816
34.5922
39.1419
76.2344
88.2402
104.6933
162.5863
176.0984
210.2220
229.5067
245.2598
286.9598
309.1168
338.3408
352.2454
411.9284
412.2138
422.9715
441.9778
470.0674
486.1807
533.9415
536.1922
537.0371
570.9502
601.6935
627.3398
632.7293
677.6888
686.7002
694.5754
710.5427
728.6676
736.8903
752.0482
753.0460
779.7536
781.3616
811.6692
816.1391
836.9241
844.0333
870.6953
911.6769
915.3437
924.4806
930.7941
977.1836
985.7281
1002.0414
1016.7589
1028.3969
1054.1358
1064.7724
1100.7312
1122.0157
1142.3139
1164.8246
1181.9407
1190.4315
1203.9975
1224.6990
1230.4933
1261.7273
1273.8422
1306.1881
1307.8900
1337.3924
1369.7312
1396.8950
1419.2469
1434.9336
1453.1857
1471.5381
1484.3196
1496.7200
1501.0159
1518.0415
1524.7580
1535.8309
1583.3010
1594.0798
1607.6180
1622.7298
1642.5778
1926.7850
2078.7371
3198.4578
3198.9770
3201.6511
3204.7280
3205.9060
3212.3520
3214.4497
3216.9945
3225.0400
3226.0721
3248.5007
3666.0619
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6868
7.2274
1.8846
8.3294
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-338.6303
-358.7462
-113.6176
303.3987
41.5849
6.5933
Report data
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