GENERAL INFO

Title: 000031355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1114.53421896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 0.7437 -4.0252 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1172 -105.6499 -128.7656 0.3482 -0.4572 1.5230

JOB |

Energies

Energy Value Units
SCF Done: -1114.53422989 Eh
Zero-point correction 0.378174 Eh
Thermal correction to Energy 0.402135 Eh
Thermal correction to Enthalpy 0.403079 Eh
Thermal correction to Gibbs Free Energy 0.319365 Eh
Sum of electronic and zero-point Energies -1114.156056 Eh
Sum of electronic and thermal Energies -1114.132095 Eh
Sum of electronic and thermal Enthalpies -1114.131151 Eh
Sum of electronic and thermal Free Energies -1114.214865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2342 0.5842 -4.0517 4.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1203 -105.5489 -128.6430 0.2951 -0.5561 0.4992

Report data Creative Commons License
This HTML file Creative Commons License