GENERAL INFO
Title:
000109585
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85188
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 23 O 3 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:
-960.894662831
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3577
-2.3791
3.4747
4.4246
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.3231
-95.0516
-104.8499
-8.6054
11.3532
3.1217
JOB
|
Energies
Energy
Value
Units
SCF Done:
-960.894667351
Eh
Zero-point correction
0.319929
Eh
Thermal correction to Energy
0.339695
Eh
Thermal correction to Enthalpy
0.340640
Eh
Thermal correction to Gibbs Free Energy
0.268581
Eh
Sum of electronic and zero-point Energies
-960.574739
Eh
Sum of electronic and thermal Energies
-960.554972
Eh
Sum of electronic and thermal Enthalpies
-960.554028
Eh
Sum of electronic and thermal Free Energies
-960.626086
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4759
33.8026
38.0521
44.0965
55.9440
74.8330
86.8813
102.2821
104.5787
132.5377
140.6932
145.8572
165.3654
190.9796
223.7576
233.8008
247.4902
262.5796
289.3479
307.0462
334.7217
348.1354
391.3437
406.1351
442.9204
479.6990
618.8447
691.5786
721.7959
730.7589
732.8496
753.0167
788.4117
812.7803
849.9230
883.6217
889.8483
927.2566
980.9504
989.6713
1001.5853
1019.2356
1022.0888
1037.4672
1055.3891
1064.7816
1078.5152
1080.9722
1100.6381
1111.7478
1120.5899
1132.4099
1185.8442
1218.7934
1220.8910
1256.7800
1257.4147
1259.1411
1283.3045
1287.6912
1292.0059
1296.4005
1304.6259
1327.0714
1351.5426
1357.0931
1358.3522
1362.4971
1389.8805
1395.8868
1425.2267
1457.3359
1462.0036
1462.1161
1466.8095
1472.5254
1477.7900
1478.2971
1480.0279
1486.3414
1489.3080
1491.4683
2951.0394
2953.8675
2956.2046
2962.1525
2963.2998
2968.7160
2972.0471
2985.4048
2986.3632
2994.6921
2994.9131
3005.4430
3020.4468
3022.3338
3035.5186
3036.6051
3048.6000
3068.6601
3071.0942
3089.4659
3091.9897
3109.8445
3592.2060
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3317
2.2112
-3.5935
4.4245
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.5990
-94.8585
-105.1377
7.5158
-11.0265
2.6650
Report data
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