GENERAL INFO

Title: 000114462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94124
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: -1039.37385197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 0.5111 1.9846 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1382 -108.0950 -113.0612 -2.7157 2.4765 -5.6318

JOB |

Energies

Energy Value Units
SCF Done: -1039.37382010 Eh
Zero-point correction 0.372957 Eh
Thermal correction to Energy 0.394005 Eh
Thermal correction to Enthalpy 0.394949 Eh
Thermal correction to Gibbs Free Energy 0.321671 Eh
Sum of electronic and zero-point Energies -1039.000863 Eh
Sum of electronic and thermal Energies -1038.979815 Eh
Sum of electronic and thermal Enthalpies -1038.978871 Eh
Sum of electronic and thermal Free Energies -1039.052149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3224 0.4833 1.9201 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0167 -104.8414 -116.6352 -3.0799 -2.3063 1.7334

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