GENERAL INFO

Title: 000258362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13O2P
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: -1184.19505781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3711 -0.0487 3.9723 3.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2034 -109.4123 -136.4766 0.1551 -1.7957 0.3898

JOB |

Energies

Energy Value Units
SCF Done: -1184.19504612 Eh
Zero-point correction 0.255159 Eh
Thermal correction to Energy 0.272104 Eh
Thermal correction to Enthalpy 0.273048 Eh
Thermal correction to Gibbs Free Energy 0.208664 Eh
Sum of electronic and zero-point Energies -1183.939887 Eh
Sum of electronic and thermal Energies -1183.922942 Eh
Sum of electronic and thermal Enthalpies -1183.921998 Eh
Sum of electronic and thermal Free Energies -1183.986382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3881 -0.0071 -3.9710 3.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1416 -109.4036 -136.1054 -0.0325 -1.9771 -0.0122

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