GENERAL INFO

Title: 000092937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1378.32855604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 0.0708 1.5183 1.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0667 -143.1554 -145.2676 0.3455 0.1241 0.4042

JOB |

Energies

Energy Value Units
SCF Done: -1378.32840003 Eh
Zero-point correction 0.360035 Eh
Thermal correction to Energy 0.385000 Eh
Thermal correction to Enthalpy 0.385944 Eh
Thermal correction to Gibbs Free Energy 0.299587 Eh
Sum of electronic and zero-point Energies -1377.968365 Eh
Sum of electronic and thermal Energies -1377.943400 Eh
Sum of electronic and thermal Enthalpies -1377.942456 Eh
Sum of electronic and thermal Free Energies -1378.028813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 0.0051 -1.5090 1.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0135 -144.1540 -144.9943 0.1966 -0.2553 -0.0068

Report data Creative Commons License
This HTML file Creative Commons License