GENERAL INFO
Title:
T2_5a
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1765
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Borowski, Tomasz
Formula:
C 19 H 13 N 1 O 2
Calculation type:
Single point Structure
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:
-937.084967244
Eh
Zero-point correction
0.270907
Eh
Thermal correction to Energy
0.287436
Eh
Thermal correction to Enthalpy
0.288380
Eh
Thermal correction to Gibbs Free Energy
0.226467
Eh
Sum of electronic and zero-point Energies
-936.747439
Eh
Sum of electronic and thermal Energies
-936.730911
Eh
Sum of electronic and thermal Enthalpies
-936.729967
Eh
Sum of electronic and thermal Free Energies
-936.791879
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.3346
46.8883
72.7010
84.1780
100.8180
147.1635
179.9408
212.9345
227.3988
245.6576
281.2424
305.1298
337.9881
347.5074
352.9302
405.7291
415.7350
425.0683
430.7914
486.6674
529.2118
530.1352
533.0248
562.2716
598.0230
608.7197
623.7988
634.1128
680.8957
685.0344
702.9598
704.9039
709.4933
723.0740
740.3470
746.8675
774.1179
786.8275
797.7604
809.1050
816.2714
855.8665
857.4771
889.1758
908.3636
924.6009
938.3913
973.8169
990.5428
1006.6274
1016.4535
1021.8517
1048.1040
1058.4517
1084.2706
1118.0962
1126.7251
1149.5129
1182.6838
1193.9603
1202.7214
1219.1536
1235.2461
1270.2660
1290.8842
1307.0554
1316.6608
1336.5096
1366.4573
1387.5211
1423.5360
1427.5946
1453.1302
1459.5363
1480.5840
1488.4143
1502.2963
1512.9021
1529.5869
1533.5450
1558.0943
1583.3757
1615.2375
1635.1715
1643.7160
1784.3114
3195.8591
3198.5537
3201.3395
3201.9162
3207.7910
3211.7929
3211.9295
3221.2584
3223.9446
3226.4383
3254.9420
3570.5354
3643.0227
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4105
6.4771
1.9828
8.0831
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-391.2916
-328.0206
-112.3358
291.9262
42.4408
1.5543
Report data
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