GENERAL INFO

Title: 000018353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 5 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: -952.985919988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8397 0.4407 5.8184 6.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8928 -67.6667 -86.7501 1.0801 -5.7443 1.9508

JOB |

Energies

Energy Value Units
SCF Done: -952.985929088 Eh
Zero-point correction 0.192355 Eh
Thermal correction to Energy 0.208868 Eh
Thermal correction to Enthalpy 0.209813 Eh
Thermal correction to Gibbs Free Energy 0.144460 Eh
Sum of electronic and zero-point Energies -952.793574 Eh
Sum of electronic and thermal Energies -952.777061 Eh
Sum of electronic and thermal Enthalpies -952.776117 Eh
Sum of electronic and thermal Free Energies -952.841469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7710 -0.7762 -5.8047 6.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0851 -67.4430 -87.1083 -0.3409 6.0557 0.8908

Report data Creative Commons License
This HTML file Creative Commons License