GENERAL INFO
Title:
TS_C2PWB
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1732
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Borowski, Tomasz
Formula:
C 19 H 15 N 1 O 5
Calculation type:
Single point Structure
Method(s):
RwB97XD - 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:
-1163.85383830
Eh
Zero-point correction
0.298894
Eh
Thermal correction to Energy
0.320559
Eh
Thermal correction to Enthalpy
0.321503
Eh
Thermal correction to Gibbs Free Energy
0.247417
Eh
Sum of electronic and zero-point Energies
-1163.554945
Eh
Sum of electronic and thermal Energies
-1163.533280
Eh
Sum of electronic and thermal Enthalpies
-1163.532335
Eh
Sum of electronic and thermal Free Energies
-1163.606421
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1126.7542
31.8777
36.1445
53.3978
66.2181
74.1125
81.4213
90.6469
92.2516
106.4341
119.1165
130.8329
174.9247
185.0693
203.7610
235.3563
237.4862
249.7728
293.3478
299.6065
330.0342
370.7905
376.4790
417.9537
420.9471
423.7190
443.2281
467.7706
493.6067
502.9927
522.3428
543.4405
562.3404
598.2769
612.4121
632.5747
633.9165
645.2995
669.1105
687.8364
708.8427
714.8822
719.1765
762.3106
780.2347
798.3564
801.4038
809.3920
854.9571
872.6775
883.0253
895.2797
931.3957
938.0468
972.3132
973.6012
978.9034
987.5189
1011.7793
1019.4370
1026.5373
1036.8520
1039.0003
1043.8194
1057.7519
1064.0804
1127.5053
1128.4687
1170.2079
1178.5778
1190.7052
1213.7917
1219.9272
1226.9544
1281.6555
1295.0573
1307.0178
1334.4698
1336.6026
1357.5472
1374.1258
1384.8891
1411.4115
1425.5648
1448.7371
1492.3155
1503.1769
1519.6082
1543.4580
1567.6721
1577.9538
1645.5622
1649.1825
1668.6716
1671.8755
1697.1447
1720.2570
1744.4272
1799.5929
1840.0414
2186.1737
3201.6346
3205.3769
3206.6067
3213.2561
3213.6358
3215.1774
3217.0283
3221.2924
3227.4690
3230.0659
3252.7011
3853.3541
3902.7307
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4894
-6.4912
1.4046
7.5023
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-290.5404
64.4532
-147.8634
-140.9379
17.8789
-53.8771
Report data
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