GENERAL INFO

Title: 000104993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1182.27438679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6472 2.0820 3.8953 4.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5300 -116.3939 -121.2750 0.4621 -7.3169 -4.5911

JOB |

Energies

Energy Value Units
SCF Done: -1182.27432427 Eh
Zero-point correction 0.238362 Eh
Thermal correction to Energy 0.255680 Eh
Thermal correction to Enthalpy 0.256624 Eh
Thermal correction to Gibbs Free Energy 0.190443 Eh
Sum of electronic and zero-point Energies -1182.035962 Eh
Sum of electronic and thermal Energies -1182.018644 Eh
Sum of electronic and thermal Enthalpies -1182.017700 Eh
Sum of electronic and thermal Free Energies -1182.083881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0691 3.7743 1.9217 4.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5636 -122.6456 -115.7105 -1.1236 -5.0612 -4.3337

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