GENERAL INFO
Title:
000106231
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86461
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 17 N 3
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:
-440.541960211
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1117
-0.1910
-1.3248
1.3431
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.4629
-60.3044
-60.2374
-10.7559
-6.4202
-1.2242
JOB
|
Energies
Energy
Value
Units
SCF Done:
-440.541972235
Eh
Zero-point correction
0.240512
Eh
Thermal correction to Energy
0.254032
Eh
Thermal correction to Enthalpy
0.254976
Eh
Thermal correction to Gibbs Free Energy
0.199195
Eh
Sum of electronic and zero-point Energies
-440.301460
Eh
Sum of electronic and thermal Energies
-440.287940
Eh
Sum of electronic and thermal Enthalpies
-440.286996
Eh
Sum of electronic and thermal Free Energies
-440.342777
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.7050
46.6906
61.9313
74.1063
110.0918
127.4103
140.2127
148.5998
229.4559
257.6354
261.1403
267.9461
303.6890
389.0530
431.6910
500.3951
528.3663
611.3203
637.2428
682.3296
749.4241
773.5772
836.8170
878.4233
930.7653
980.7608
983.4103
1004.9535
1031.7407
1049.6923
1056.4440
1072.6509
1093.9526
1100.9819
1133.2049
1143.2385
1169.4890
1218.1374
1255.3323
1259.1963
1276.4440
1280.9963
1286.3549
1320.1033
1329.4245
1333.3493
1342.5770
1354.7699
1385.8186
1449.3453
1453.7129
1459.5010
1470.6894
1475.9758
1494.4256
1643.2452
1644.3943
1675.4396
2837.3883
2856.6347
2958.9653
2971.5019
2979.4166
2985.0257
2987.5788
3019.3402
3040.5430
3049.1876
3070.3668
3095.9001
3435.8148
3445.8140
3452.0486
3573.5565
3577.8451
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1201
0.3329
1.2957
1.3432
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.1240
-60.8649
-60.0575
11.6923
5.3399
-1.3062
Report data
This HTML file