GENERAL INFO

Title: 000087021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 O 2 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: -1223.46904416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4245 -0.0984 1.5932 2.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0059 -119.0426 -126.4568 3.0790 -3.0447 4.4552

JOB |

Energies

Energy Value Units
SCF Done: -1223.46903048 Eh
Zero-point correction 0.281884 Eh
Thermal correction to Energy 0.301061 Eh
Thermal correction to Enthalpy 0.302005 Eh
Thermal correction to Gibbs Free Energy 0.231375 Eh
Sum of electronic and zero-point Energies -1223.187146 Eh
Sum of electronic and thermal Energies -1223.167969 Eh
Sum of electronic and thermal Enthalpies -1223.167025 Eh
Sum of electronic and thermal Free Energies -1223.237655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3615 -0.0086 1.6872 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3810 -118.4187 -127.3821 2.9761 3.6018 -3.9752

Report data Creative Commons License
This HTML file Creative Commons License