GENERAL INFO

Title: 000189964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -874.470834397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7127 0.3783 3.2006 3.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7729 -67.5991 -73.1865 1.0330 4.5172 -4.7013

JOB |

Energies

Energy Value Units
SCF Done: -874.470854717 Eh
Zero-point correction 0.138064 Eh
Thermal correction to Energy 0.151231 Eh
Thermal correction to Enthalpy 0.152176 Eh
Thermal correction to Gibbs Free Energy 0.096976 Eh
Sum of electronic and zero-point Energies -874.332791 Eh
Sum of electronic and thermal Energies -874.319623 Eh
Sum of electronic and thermal Enthalpies -874.318679 Eh
Sum of electronic and thermal Free Energies -874.373878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4431 1.3603 -2.9747 3.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6948 -68.0278 -71.9923 -6.2794 4.9343 4.4099

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