GENERAL INFO
Title:
000109689
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85126
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 19 O 5 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:
-1032.65681714
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9863
3.7050
-2.2325
5.8823
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.9654
-97.2420
-95.2897
-6.0110
4.8655
9.6532
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1032.65677855
Eh
Zero-point correction
0.271579
Eh
Thermal correction to Energy
0.290920
Eh
Thermal correction to Enthalpy
0.291864
Eh
Thermal correction to Gibbs Free Energy
0.220933
Eh
Sum of electronic and zero-point Energies
-1032.385199
Eh
Sum of electronic and thermal Energies
-1032.365859
Eh
Sum of electronic and thermal Enthalpies
-1032.364915
Eh
Sum of electronic and thermal Free Energies
-1032.435845
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0770
29.6192
45.2956
52.7320
58.9550
66.1958
84.3089
99.2873
111.1512
125.6424
144.2161
158.0673
178.3512
207.5619
230.5933
239.5076
244.6383
258.6513
272.4140
320.8155
359.4327
386.8438
387.1294
411.3416
451.5788
489.0669
626.2707
711.4234
735.5572
744.2470
787.8913
806.7596
816.0143
887.0045
898.0568
917.6222
922.1460
937.6310
1008.6553
1014.1690
1036.5104
1037.2835
1068.6894
1075.4743
1082.4571
1098.0859
1118.7592
1127.4910
1139.4867
1149.1619
1205.8106
1213.7513
1252.3837
1258.1253
1271.2523
1279.6030
1284.7837
1338.1982
1344.6466
1368.3465
1377.7290
1389.9152
1391.0277
1406.9623
1456.7958
1458.3386
1460.3462
1468.4820
1474.4343
1476.3018
1479.6524
1485.1993
1492.9000
1493.3057
2918.9399
2927.4320
2968.4511
2970.8003
2976.1861
2982.5059
2992.7251
2993.7635
3001.2429
3005.7028
3012.5474
3050.0577
3072.0869
3073.2626
3075.1385
3082.4060
3091.4944
3099.4632
3610.6916
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6103
4.6867
2.4140
5.8827
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.3598
-85.8430
-94.6341
-7.3818
-8.0411
-5.3535
Report data
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