GENERAL INFO

Title: 000119401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -951.539283180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2952 0.2288 -2.7750 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4038 -76.5399 -88.3588 -5.7508 -10.9441 -1.6647

JOB |

Energies

Energy Value Units
SCF Done: -951.539318144 Eh
Zero-point correction 0.159473 Eh
Thermal correction to Energy 0.172262 Eh
Thermal correction to Enthalpy 0.173206 Eh
Thermal correction to Gibbs Free Energy 0.117582 Eh
Sum of electronic and zero-point Energies -951.379845 Eh
Sum of electronic and thermal Energies -951.367056 Eh
Sum of electronic and thermal Enthalpies -951.366112 Eh
Sum of electronic and thermal Free Energies -951.421736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9176 0.7849 -2.9541 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0507 -76.8119 -92.4949 -2.2353 -8.2825 0.2596

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