GENERAL INFO
Title:
000063893
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40343
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 15 N 3 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-932.208264296
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1710
0.5225
-0.8132
0.9816
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.1682
-127.7305
-110.5796
-6.2013
3.5686
-0.3889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-932.208289024
Eh
Zero-point correction
0.281408
Eh
Thermal correction to Energy
0.299092
Eh
Thermal correction to Enthalpy
0.300037
Eh
Thermal correction to Gibbs Free Energy
0.233737
Eh
Sum of electronic and zero-point Energies
-931.926881
Eh
Sum of electronic and thermal Energies
-931.909197
Eh
Sum of electronic and thermal Enthalpies
-931.908252
Eh
Sum of electronic and thermal Free Energies
-931.974552
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6946
26.9051
45.2875
60.2423
82.8082
124.4889
133.3105
147.9924
195.8019
220.3029
235.0669
241.4060
282.2599
317.7224
344.8158
371.2814
402.8028
409.8136
424.7264
446.3462
463.0951
489.7579
511.6513
514.4091
522.2024
573.1183
574.2156
590.5542
596.1078
639.2326
675.1385
689.6675
710.8819
714.0285
757.1029
784.7086
793.3663
797.4202
806.7419
811.8299
843.0304
889.9942
903.7656
915.2798
930.8408
934.9903
980.4820
987.4063
991.9187
1004.0366
1004.5988
1022.2168
1079.8253
1107.0787
1113.0925
1120.7611
1136.2869
1157.7636
1163.3378
1179.6393
1189.2322
1222.5641
1229.0823
1232.5715
1282.1214
1293.8499
1306.6543
1346.2494
1364.7456
1374.6957
1386.1222
1406.4379
1426.0694
1437.5139
1450.1017
1455.2108
1458.6392
1465.1332
1473.9241
1492.0120
1514.9075
1546.4801
1559.4407
1590.9060
1602.0699
1618.8870
1639.7949
2950.9330
3035.2152
3038.6228
3102.0847
3119.7222
3121.4636
3134.1193
3136.1865
3140.5999
3150.2829
3162.6767
3165.2751
3168.1915
3175.4510
3547.8104
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2065
0.0824
-0.9555
0.9810
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.1444
-123.7689
-114.6626
-4.3533
5.9226
6.8709
Report data
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