GENERAL INFO

Title: 000246527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15O2P
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: -1033.19421936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0623 -4.3545 1.4471 4.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9390 -115.9025 -101.5724 3.8246 2.4269 3.3806

JOB |

Energies

Energy Value Units
SCF Done: -1033.19415167 Eh
Zero-point correction 0.250352 Eh
Thermal correction to Energy 0.267079 Eh
Thermal correction to Enthalpy 0.268023 Eh
Thermal correction to Gibbs Free Energy 0.203402 Eh
Sum of electronic and zero-point Energies -1032.943799 Eh
Sum of electronic and thermal Energies -1032.927073 Eh
Sum of electronic and thermal Enthalpies -1032.926129 Eh
Sum of electronic and thermal Free Energies -1032.990749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0986 -4.4349 1.1442 4.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9516 -115.5460 -101.2715 3.8144 2.4704 2.3539

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