GENERAL INFO

Title: 000288464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25O2P
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: -1571.92421712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5489 -3.1130 -5.8055 6.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0973 -174.0194 -184.8330 -11.8240 -4.7617 -5.6701

JOB |

Energies

Energy Value Units
SCF Done: -1571.92416945 Eh
Zero-point correction 0.444723 Eh
Thermal correction to Energy 0.472721 Eh
Thermal correction to Enthalpy 0.473665 Eh
Thermal correction to Gibbs Free Energy 0.382513 Eh
Sum of electronic and zero-point Energies -1571.479447 Eh
Sum of electronic and thermal Energies -1571.451448 Eh
Sum of electronic and thermal Enthalpies -1571.450504 Eh
Sum of electronic and thermal Free Energies -1571.541656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8033 3.1437 5.7612 6.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4304 -177.2280 -183.6447 12.6731 4.1737 -6.0989

Report data Creative Commons License
This HTML file Creative Commons License