GENERAL INFO

Title: 000084788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -799.356030077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 1.3768 -1.5224 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7751 -64.6557 -66.1334 -8.4012 2.6772 4.2802

JOB |

Energies

Energy Value Units
SCF Done: -799.356016385 Eh
Zero-point correction 0.133486 Eh
Thermal correction to Energy 0.145439 Eh
Thermal correction to Enthalpy 0.146383 Eh
Thermal correction to Gibbs Free Energy 0.093358 Eh
Sum of electronic and zero-point Energies -799.222530 Eh
Sum of electronic and thermal Energies -799.210577 Eh
Sum of electronic and thermal Enthalpies -799.209633 Eh
Sum of electronic and thermal Free Energies -799.262658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4232 0.8365 -1.8496 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1742 -62.5677 -69.0053 -6.5295 3.4729 3.5534

Report data Creative Commons License
This HTML file Creative Commons License