GENERAL INFO
Title:
000119606
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90190
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 18 N 1 O 4 P 1
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:
-1049.61910611
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0508
-0.8291
4.5362
4.7296
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.1471
-87.6420
-104.8768
-1.6871
5.4497
-0.7796
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1049.61887963
Eh
Zero-point correction
0.267751
Eh
Thermal correction to Energy
0.286247
Eh
Thermal correction to Enthalpy
0.287191
Eh
Thermal correction to Gibbs Free Energy
0.219506
Eh
Sum of electronic and zero-point Energies
-1049.351128
Eh
Sum of electronic and thermal Energies
-1049.332633
Eh
Sum of electronic and thermal Enthalpies
-1049.331688
Eh
Sum of electronic and thermal Free Energies
-1049.399374
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.9036
29.6279
48.4899
56.2564
66.6316
91.3769
116.2222
134.6034
159.9994
171.3126
191.0696
195.6320
227.7171
234.6570
235.8385
249.5549
271.3181
273.4963
307.4373
375.1773
392.6986
404.4169
421.9590
495.2659
525.9836
587.0122
615.3763
643.4179
666.2050
675.8174
736.7028
756.8259
801.7991
808.3106
840.8280
855.7900
864.4619
903.8566
947.4092
995.6061
1004.3912
1017.3194
1023.4534
1035.3550
1085.1581
1090.0369
1092.4162
1094.5738
1144.3771
1146.3028
1174.5470
1188.8612
1196.8553
1228.5723
1272.1758
1272.9020
1273.2170
1290.1259
1329.3828
1351.3501
1357.4891
1390.5648
1391.0281
1393.1847
1454.0649
1457.6661
1458.5929
1460.7410
1466.9644
1468.6822
1472.7562
1473.4213
1479.8727
1491.5643
1553.0805
2977.0800
2980.5189
2988.7027
2995.6765
3001.0288
3006.4526
3016.3092
3049.8308
3064.7350
3075.0029
3075.1936
3085.6916
3095.6934
3096.2774
3107.6074
3112.8746
3114.0003
3215.4300
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9736
-1.7048
-4.3028
4.7295
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.3628
-88.0950
-105.6616
3.0516
5.7672
-2.9456
Report data
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