GENERAL INFO
Title:
000058402
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35382
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 23 N 5
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:
-667.710472137
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0037
-3.4174
-0.0004
3.4174
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.8592
-84.7867
-96.8520
-0.0059
-3.1055
0.0029
JOB
|
Energies
Energy
Value
Units
SCF Done:
-667.710465559
Eh
Zero-point correction
0.334014
Eh
Thermal correction to Energy
0.353077
Eh
Thermal correction to Enthalpy
0.354021
Eh
Thermal correction to Gibbs Free Energy
0.285396
Eh
Sum of electronic and zero-point Energies
-667.376451
Eh
Sum of electronic and thermal Energies
-667.357389
Eh
Sum of electronic and thermal Enthalpies
-667.356444
Eh
Sum of electronic and thermal Free Energies
-667.425070
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.7981
26.1305
47.8847
54.1691
60.0332
86.2816
94.2623
99.5743
108.1959
163.0431
217.0718
220.7621
229.5055
236.4125
243.6365
292.4622
301.9708
314.1714
317.2421
374.8060
391.1491
429.7845
447.8808
491.3866
491.8949
497.6638
501.2585
523.9854
571.6622
613.7730
664.1386
694.1250
740.3487
744.8938
792.7152
813.0365
827.9576
830.4920
885.3603
903.3232
953.9418
954.2268
974.6671
1001.5601
1016.2454
1056.1665
1061.3548
1075.0966
1105.2761
1113.7828
1119.2336
1125.5858
1130.9871
1142.8092
1223.7294
1226.7899
1238.0666
1239.2019
1273.1872
1290.0207
1291.0711
1310.0779
1310.4851
1314.3817
1344.0000
1345.7450
1359.2960
1362.9262
1381.6483
1386.6839
1447.4527
1450.7712
1458.4073
1462.3962
1467.3228
1474.8712
1475.8895
1479.2732
1480.3628
1489.6834
1490.5079
1607.5096
1611.8389
1657.6153
1688.6892
2855.0509
2855.6201
2956.2681
2956.5633
2964.1889
2964.2857
2966.2863
2966.8629
2995.7813
2995.9985
3016.2268
3016.7641
3037.4026
3037.7411
3059.7731
3063.0021
3065.2191
3065.3378
3526.3136
3526.3903
3545.2683
3669.9117
3669.9864
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4175
-0.0053
0.0005
3.4175
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.2962
-77.9465
-96.7646
-0.0083
-0.0059
3.3608
Report data
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