GENERAL INFO
Title:
T2_5
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1767
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:
-937.103155752
Eh
Zero-point correction
0.271832
Eh
Thermal correction to Energy
0.288463
Eh
Thermal correction to Enthalpy
0.289407
Eh
Thermal correction to Gibbs Free Energy
0.227341
Eh
Sum of electronic and zero-point Energies
-936.750878
Eh
Sum of electronic and thermal Energies
-936.734247
Eh
Sum of electronic and thermal Enthalpies
-936.733303
Eh
Sum of electronic and thermal Free Energies
-936.795369
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.3860
50.6027
74.3805
84.1919
100.5434
140.2401
174.3689
214.5516
228.1417
245.3235
286.7216
300.0178
329.8593
337.4638
358.7272
404.5675
415.5784
421.0602
446.1078
460.3645
468.8944
534.7370
536.7562
541.1779
567.1812
596.9654
624.2548
632.3563
657.9794
670.8666
690.2060
697.8439
704.6424
731.2618
753.8772
759.0626
779.3225
783.4534
806.4127
818.6020
849.4573
850.2952
884.7270
891.5282
917.4843
923.6119
930.4281
977.6215
992.9839
1004.0756
1017.3419
1023.1863
1051.3695
1057.1023
1089.4376
1122.0945
1133.4190
1155.4533
1182.1903
1183.1344
1200.5469
1217.0952
1232.1747
1266.5368
1301.2586
1305.9114
1325.1628
1339.6316
1367.2346
1375.1354
1414.6930
1446.2848
1464.1192
1468.0966
1491.9408
1502.0704
1514.1681
1524.1892
1525.9201
1550.9709
1586.7937
1593.9016
1602.9537
1611.0536
1625.4964
2153.0533
3196.9755
3197.4269
3199.2282
3202.3699
3203.4841
3210.7544
3213.0874
3216.5045
3224.4683
3225.0434
3256.8117
3608.4153
3661.3684
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9073
7.1026
1.9808
7.4292
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.7659
-356.8434
-112.1557
247.6431
58.6006
3.5587
Report data
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