GENERAL INFO

Title: 000136108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -800.325272882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -0.0377 -4.5816 4.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5631 -67.5633 -64.8541 -0.0045 -0.0015 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -800.325321325 Eh
Zero-point correction 0.149243 Eh
Thermal correction to Energy 0.156883 Eh
Thermal correction to Enthalpy 0.157827 Eh
Thermal correction to Gibbs Free Energy 0.117510 Eh
Sum of electronic and zero-point Energies -800.176079 Eh
Sum of electronic and thermal Energies -800.168439 Eh
Sum of electronic and thermal Enthalpies -800.167494 Eh
Sum of electronic and thermal Free Energies -800.207811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5820 0.0084 -0.0027 4.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5365 -67.5637 -67.5618 0.0009 0.0021 0.0037

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