GENERAL INFO
Title:
000289959
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/182971
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C16H22N4O2
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:
-991.043974254
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1899
-2.5820
1.4473
5.1300
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.4751
-135.3485
-132.0429
-20.0563
-4.1681
4.8248
JOB
|
Energies
Energy
Value
Units
SCF Done:
-991.043862679
Eh
Zero-point correction
0.367586
Eh
Thermal correction to Energy
0.386017
Eh
Thermal correction to Enthalpy
0.386961
Eh
Thermal correction to Gibbs Free Energy
0.320863
Eh
Sum of electronic and zero-point Energies
-990.676277
Eh
Sum of electronic and thermal Energies
-990.657846
Eh
Sum of electronic and thermal Enthalpies
-990.656901
Eh
Sum of electronic and thermal Free Energies
-990.723000
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-18.2833
29.5708
44.4963
54.5226
80.2027
85.3919
119.0461
143.6591
170.6135
200.7146
213.8777
218.0884
236.5442
265.2491
291.0029
304.7165
320.8106
330.1863
381.6189
392.9603
401.0304
431.7643
446.3820
480.5299
485.3495
502.9441
527.0293
585.8031
604.2769
639.6996
659.2863
669.1554
685.7127
717.6495
724.1616
730.2881
766.4631
786.6015
786.7458
797.6764
806.8290
843.3652
844.6377
876.5583
894.7813
910.6727
918.9854
929.3859
948.0413
956.6318
973.6049
992.2039
1004.1241
1010.8717
1014.6317
1023.7526
1027.9897
1035.0079
1046.4996
1056.1077
1059.5389
1061.8196
1074.1395
1111.2955
1126.6277
1134.7151
1159.9993
1181.4061
1187.6600
1191.3124
1201.0899
1213.1233
1236.6861
1244.4105
1252.2754
1256.7480
1259.1919
1267.0231
1289.4246
1308.0049
1309.5842
1326.4084
1329.7642
1334.1390
1338.6582
1340.3027
1343.1139
1354.6990
1358.6346
1366.5349
1381.6873
1418.2161
1426.8954
1452.2937
1461.2568
1462.3926
1464.1015
1464.9757
1470.6650
1477.8636
1490.0577
1558.8376
1588.6615
1638.1829
2962.8378
2965.6573
2969.2117
2971.0270
2974.5450
2974.9288
3001.5567
3010.5545
3033.9094
3034.5797
3040.2921
3040.5178
3042.6676
3051.4246
3085.6902
3103.4808
3129.0299
3138.9170
3161.9809
3402.8208
3422.3533
3432.6139
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2814
-2.2566
-1.7027
5.1305
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.5722
-136.9631
-132.9770
20.3278
-3.4860
-4.5494
Report data
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