GENERAL INFO

Title: 000019735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 O 1 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: -1345.78148028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0885 0.4475 -5.6588 5.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6520 -143.6594 -167.2175 1.0316 -0.6445 -0.8714

JOB |

Energies

Energy Value Units
SCF Done: -1345.78156109 Eh
Zero-point correction 0.435387 Eh
Thermal correction to Energy 0.462931 Eh
Thermal correction to Enthalpy 0.463875 Eh
Thermal correction to Gibbs Free Energy 0.375631 Eh
Sum of electronic and zero-point Energies -1345.346174 Eh
Sum of electronic and thermal Energies -1345.318630 Eh
Sum of electronic and thermal Enthalpies -1345.317686 Eh
Sum of electronic and thermal Free Energies -1345.405930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4182 0.7211 5.6151 5.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3623 -143.9599 -167.3853 0.2532 -0.0747 -0.9518

Report data Creative Commons License
This HTML file Creative Commons License