GENERAL INFO
Title:
000056703
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36309
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 22 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:
-762.692843155
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
-0.0082
0.0000
0.0082
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.7434
-94.7239
-106.9740
-0.0007
-15.4140
0.0003
JOB
|
Energies
Energy
Value
Units
SCF Done:
-762.692857509
Eh
Zero-point correction
0.325438
Eh
Thermal correction to Energy
0.345556
Eh
Thermal correction to Enthalpy
0.346500
Eh
Thermal correction to Gibbs Free Energy
0.273239
Eh
Sum of electronic and zero-point Energies
-762.367420
Eh
Sum of electronic and thermal Energies
-762.347301
Eh
Sum of electronic and thermal Enthalpies
-762.346357
Eh
Sum of electronic and thermal Free Energies
-762.419618
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8737
22.5190
31.1370
34.2625
38.0825
67.0537
82.7663
115.9501
116.2068
152.7485
180.4976
196.7577
198.3154
218.0506
220.6524
236.4688
242.0675
262.5038
276.5400
333.2273
353.1653
372.6297
379.4056
437.5816
443.2400
464.4613
476.0189
495.6522
532.0903
612.2279
640.5610
728.2417
733.7418
777.7326
807.7505
826.8260
827.4816
912.0980
919.0411
920.6428
923.9987
924.6677
945.7378
946.9101
968.6839
969.0096
1003.8266
1038.9001
1089.2006
1133.4502
1137.1928
1158.4189
1164.9264
1180.9516
1185.0501
1185.5335
1219.0855
1220.6666
1242.5155
1245.8891
1298.6030
1298.7441
1334.7911
1334.9040
1358.1490
1358.4682
1379.4805
1379.4988
1396.4469
1396.4912
1429.3342
1435.6629
1465.4235
1465.4444
1468.6281
1468.6684
1479.4943
1479.5723
1483.3316
1483.9890
1490.0283
1490.1048
1515.4354
1522.5419
1643.7499
1652.2740
2876.8835
2876.9837
2943.3438
2943.3668
2970.1385
2970.1566
2975.9444
2976.0108
3034.2050
3034.2994
3061.5990
3061.6034
3068.5254
3068.5934
3075.3349
3075.3838
3092.9555
3092.9910
3360.4366
3360.7553
3418.5011
3418.5256
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
0.0000
0.0080
0.0080
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.7513
-107.9664
-94.7291
-14.3388
0.0006
0.0006
Report data
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