GENERAL INFO

Title: 000099413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1103.65568211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4407 1.1485 4.0052 4.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5859 -87.8101 -109.0730 3.7605 7.7752 -4.1680

JOB |

Energies

Energy Value Units
SCF Done: -1103.65568640 Eh
Zero-point correction 0.181193 Eh
Thermal correction to Energy 0.196392 Eh
Thermal correction to Enthalpy 0.197336 Eh
Thermal correction to Gibbs Free Energy 0.135574 Eh
Sum of electronic and zero-point Energies -1103.474493 Eh
Sum of electronic and thermal Energies -1103.459294 Eh
Sum of electronic and thermal Enthalpies -1103.458350 Eh
Sum of electronic and thermal Free Energies -1103.520112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8990 0.0933 -4.0908 4.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4412 -88.5743 -112.1780 1.3017 0.4181 -2.6661

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