GENERAL INFO
Title:
000119379
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90464
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 18 N 2 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:
-574.831455029
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3154
0.1182
0.6526
0.7343
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.6451
-70.7042
-75.4741
0.4552
0.4871
9.2805
JOB
|
Energies
Energy
Value
Units
SCF Done:
-574.831439325
Eh
Zero-point correction
0.261723
Eh
Thermal correction to Energy
0.276192
Eh
Thermal correction to Enthalpy
0.277136
Eh
Thermal correction to Gibbs Free Energy
0.220033
Eh
Sum of electronic and zero-point Energies
-574.569716
Eh
Sum of electronic and thermal Energies
-574.555247
Eh
Sum of electronic and thermal Enthalpies
-574.554303
Eh
Sum of electronic and thermal Free Energies
-574.611407
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.3033
69.8249
72.3706
96.6097
109.4760
125.4884
187.4007
203.8115
226.1731
231.6723
281.8255
293.0246
296.7002
329.6655
351.7490
386.8886
406.0439
441.4036
507.6517
521.2999
629.3969
638.2549
668.1786
677.8281
801.3395
833.0980
845.1547
891.4662
916.1507
927.4165
961.8944
968.4193
989.6017
1018.9169
1021.1241
1049.0756
1082.4943
1120.1513
1126.2097
1129.0034
1151.3546
1156.8428
1166.8518
1202.9512
1207.5489
1260.6830
1269.7869
1282.8028
1289.5471
1305.9776
1310.3597
1328.7456
1329.0197
1375.8226
1376.9262
1388.7541
1394.9172
1403.5566
1467.3689
1467.7260
1468.8129
1472.9078
1479.4854
1493.1627
1635.3256
1637.2113
2861.2249
2890.3175
2904.0803
2975.9763
2977.1049
2978.8425
2999.7473
3010.2469
3017.3516
3040.9805
3065.5029
3074.0277
3093.5396
3096.4355
3464.8410
3465.1415
3593.6861
3594.2323
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2819
0.1615
0.6583
0.7341
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.5557
-69.9454
-76.1241
0.8653
0.6598
9.0246
Report data
This HTML file