GENERAL INFO
Title:
000057341
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35972
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 18 N 4 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:
-988.664784742
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0010
0.5544
-0.0006
0.5544
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.3538
-127.7274
-132.6929
0.0164
4.5342
-0.0067
JOB
|
Energies
Energy
Value
Units
SCF Done:
-988.664864727
Eh
Zero-point correction
0.317651
Eh
Thermal correction to Energy
0.338799
Eh
Thermal correction to Enthalpy
0.339743
Eh
Thermal correction to Gibbs Free Energy
0.264759
Eh
Sum of electronic and zero-point Energies
-988.347214
Eh
Sum of electronic and thermal Energies
-988.326066
Eh
Sum of electronic and thermal Enthalpies
-988.325121
Eh
Sum of electronic and thermal Free Energies
-988.400105
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.9438
26.8551
27.5027
31.5583
57.1543
68.6666
87.6199
133.9188
150.1831
172.5243
173.8474
182.5312
186.9411
223.8130
229.6943
231.3482
263.4952
280.0229
282.1700
343.8948
364.9755
438.3554
438.7061
460.1890
461.8675
482.1374
487.9896
499.0870
519.1594
520.4863
547.9643
548.7685
567.2351
610.8085
629.9480
670.4356
680.8556
715.1329
716.1043
737.4078
746.2311
753.8203
753.8871
772.0952
799.1724
834.3144
852.1021
852.6543
878.7190
930.9043
931.1213
954.4195
974.0267
974.1303
982.6397
982.9023
1044.4356
1044.4461
1050.6380
1051.3176
1069.5772
1103.2838
1126.0207
1172.8455
1174.4319
1181.1751
1195.8548
1212.5631
1225.4139
1235.1282
1284.6702
1288.6023
1302.8349
1307.1087
1375.1760
1378.3193
1398.2693
1399.1509
1429.8576
1440.0223
1441.8154
1442.6539
1470.6706
1470.9372
1480.2766
1480.4006
1488.2218
1490.8834
1526.1088
1537.7279
1583.0123
1596.1478
1598.9498
1602.1632
1620.1899
1625.3844
2956.1399
2956.1801
3029.0135
3029.0497
3089.1991
3089.2423
3123.2830
3123.3262
3134.4950
3134.5164
3151.2357
3151.2783
3167.7605
3167.7974
3479.1945
3480.4991
3492.8017
3493.5209
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0008
-0.5546
0.0017
0.5546
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.2373
-127.5983
-131.8068
-0.0177
-6.4974
-0.0113
Report data
This HTML file