GENERAL INFO

Title: 000014857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 O 3 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: -837.117515897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4867 0.2374 -2.3188 4.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8607 -67.6916 -77.4257 0.1011 -10.8789 -6.9430

JOB |

Energies

Energy Value Units
SCF Done: -837.117505140 Eh
Zero-point correction 0.126594 Eh
Thermal correction to Energy 0.137518 Eh
Thermal correction to Enthalpy 0.138462 Eh
Thermal correction to Gibbs Free Energy 0.088097 Eh
Sum of electronic and zero-point Energies -836.990911 Eh
Sum of electronic and thermal Energies -836.979987 Eh
Sum of electronic and thermal Enthalpies -836.979043 Eh
Sum of electronic and thermal Free Energies -837.029408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5448 -0.9582 2.0262 4.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1658 -76.6540 -67.6761 5.6616 -8.5962 6.4235

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