GENERAL INFO

Title: 000013210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -801.500742726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7329 -0.9075 -0.0041 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8929 -69.9452 -70.0328 0.8087 0.0079 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -801.500740950 Eh
Zero-point correction 0.167632 Eh
Thermal correction to Energy 0.177095 Eh
Thermal correction to Enthalpy 0.178039 Eh
Thermal correction to Gibbs Free Energy 0.132869 Eh
Sum of electronic and zero-point Energies -801.333109 Eh
Sum of electronic and thermal Energies -801.323646 Eh
Sum of electronic and thermal Enthalpies -801.322702 Eh
Sum of electronic and thermal Free Energies -801.367872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7375 0.8833 -0.0013 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4200 -69.9057 -70.0327 1.0682 -0.0031 0.0044

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