GENERAL INFO

Title: 000007623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1039.39234468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1536 0.0787 -1.7147 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6532 -100.2306 -106.9136 -0.1530 -0.0760 0.1904

JOB |

Energies

Energy Value Units
SCF Done: -1039.39225949 Eh
Zero-point correction 0.374924 Eh
Thermal correction to Energy 0.397432 Eh
Thermal correction to Enthalpy 0.398376 Eh
Thermal correction to Gibbs Free Energy 0.317184 Eh
Sum of electronic and zero-point Energies -1039.017335 Eh
Sum of electronic and thermal Energies -1038.994828 Eh
Sum of electronic and thermal Enthalpies -1038.993884 Eh
Sum of electronic and thermal Free Energies -1039.075075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 0.1719 -1.7150 1.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1855 -100.7024 -107.3948 -0.0603 -0.1216 0.0429

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