GENERAL INFO

Title: 000068188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -996.796136800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0866 0.0192 -0.4901 0.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4248 -82.7372 -102.9704 0.2297 0.1402 0.0948

JOB |

Energies

Energy Value Units
SCF Done: -996.796055901 Eh
Zero-point correction 0.293840 Eh
Thermal correction to Energy 0.312773 Eh
Thermal correction to Enthalpy 0.313717 Eh
Thermal correction to Gibbs Free Energy 0.244619 Eh
Sum of electronic and zero-point Energies -996.502216 Eh
Sum of electronic and thermal Energies -996.483283 Eh
Sum of electronic and thermal Enthalpies -996.482339 Eh
Sum of electronic and thermal Free Energies -996.551437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0815 0.0118 -0.4909 0.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3119 -82.8485 -102.8981 0.0778 0.0864 -0.0334

Report data Creative Commons License
This HTML file Creative Commons License