GENERAL INFO
Title:
000104663
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87048
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 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:
-875.647643948
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2286
-0.5147
-0.0084
0.5632
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.1934
-115.9302
-111.7242
5.5861
-0.4228
2.1350
JOB
|
Energies
Energy
Value
Units
SCF Done:
-875.647643067
Eh
Zero-point correction
0.318637
Eh
Thermal correction to Energy
0.339972
Eh
Thermal correction to Enthalpy
0.340916
Eh
Thermal correction to Gibbs Free Energy
0.263996
Eh
Sum of electronic and zero-point Energies
-875.329006
Eh
Sum of electronic and thermal Energies
-875.307671
Eh
Sum of electronic and thermal Enthalpies
-875.306727
Eh
Sum of electronic and thermal Free Energies
-875.383647
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9896
29.1295
36.2847
44.2002
45.1824
54.2832
68.7521
76.7147
101.1509
109.1812
117.9656
138.1065
156.4538
180.2148
197.1867
212.9478
229.0993
229.9561
244.7178
261.4779
295.9248
343.6576
362.4328
401.4643
463.2164
479.1310
542.8839
549.5603
578.7245
612.0183
649.7085
666.1241
697.4272
702.6533
725.9005
734.8068
785.2680
793.6854
871.4279
890.6593
892.8596
906.4637
935.4357
937.0949
937.4265
956.1032
958.9599
966.8669
972.3983
1004.4983
1011.4615
1015.3460
1038.4460
1052.6989
1081.5060
1112.4434
1141.4509
1149.6375
1150.4690
1154.0546
1206.2337
1208.3839
1222.1435
1231.1420
1274.2637
1278.0385
1279.6997
1281.1742
1294.2137
1294.7358
1304.1230
1322.9134
1350.0799
1361.6052
1367.2389
1391.4704
1394.0350
1434.3681
1436.8051
1458.8424
1461.9039
1469.1944
1473.8297
1475.1293
1478.1061
1485.7185
1495.2488
1513.9392
1578.1879
1666.5697
1667.1381
2960.5356
2974.2139
2974.7485
2986.2751
2995.1484
2996.1769
3002.3413
3024.2216
3045.7486
3065.7164
3066.3395
3071.6463
3075.8157
3092.7509
3093.5807
3123.6900
3124.1339
3203.0831
3203.4975
3561.8735
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2297
0.5141
0.0137
0.5632
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.1238
-116.0072
-111.6822
-5.5740
0.3487
2.0882
Report data
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