GENERAL INFO

Title: 000234141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15OP
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: -881.908623020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9511 -5.1239 0.2566 5.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5690 -103.2421 -89.2721 -0.8386 0.0640 0.6407

JOB |

Energies

Energy Value Units
SCF Done: -881.908616063 Eh
Zero-point correction 0.235464 Eh
Thermal correction to Energy 0.250045 Eh
Thermal correction to Enthalpy 0.250989 Eh
Thermal correction to Gibbs Free Energy 0.192884 Eh
Sum of electronic and zero-point Energies -881.673152 Eh
Sum of electronic and thermal Energies -881.658571 Eh
Sum of electronic and thermal Enthalpies -881.657627 Eh
Sum of electronic and thermal Free Energies -881.715732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1499 -5.0894 0.0039 5.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8136 -102.3474 -89.2438 -0.6899 0.0112 0.0219

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