GENERAL INFO

Title: 000081312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -838.369066758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8512 1.2043 -0.1935 1.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2490 -73.4762 -72.6860 2.4065 -1.3901 5.5970

JOB |

Energies

Energy Value Units
SCF Done: -838.369071641 Eh
Zero-point correction 0.148173 Eh
Thermal correction to Energy 0.159928 Eh
Thermal correction to Enthalpy 0.160872 Eh
Thermal correction to Gibbs Free Energy 0.108758 Eh
Sum of electronic and zero-point Energies -838.220899 Eh
Sum of electronic and thermal Energies -838.209143 Eh
Sum of electronic and thermal Enthalpies -838.208199 Eh
Sum of electronic and thermal Free Energies -838.260314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8610 -1.2006 0.1714 1.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5939 -73.7404 -72.4327 -2.0449 1.2174 5.5479

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