GENERAL INFO

Title: 000061572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -839.782185384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2507 2.3663 -0.1320 2.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0906 -75.5450 -62.7156 11.1134 -0.5200 0.6311

JOB |

Energies

Energy Value Units
SCF Done: -839.782179477 Eh
Zero-point correction 0.183335 Eh
Thermal correction to Energy 0.196824 Eh
Thermal correction to Enthalpy 0.197769 Eh
Thermal correction to Gibbs Free Energy 0.141931 Eh
Sum of electronic and zero-point Energies -839.598845 Eh
Sum of electronic and thermal Energies -839.585355 Eh
Sum of electronic and thermal Enthalpies -839.584411 Eh
Sum of electronic and thermal Free Energies -839.640249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2087 -2.3882 0.1303 2.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0856 -76.3000 -62.7170 -10.4064 0.4637 0.6638

Report data Creative Commons License
This HTML file Creative Commons License