GENERAL INFO

Title: 000273046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N2O2P
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: -1449.33563199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9600 0.6226 -4.6124 6.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6711 -149.6285 -146.5386 0.1072 0.9817 -1.7273

JOB |

Energies

Energy Value Units
SCF Done: -1449.33569649 Eh
Zero-point correction 0.352686 Eh
Thermal correction to Energy 0.376889 Eh
Thermal correction to Enthalpy 0.377833 Eh
Thermal correction to Gibbs Free Energy 0.295558 Eh
Sum of electronic and zero-point Energies -1448.983011 Eh
Sum of electronic and thermal Energies -1448.958808 Eh
Sum of electronic and thermal Enthalpies -1448.957863 Eh
Sum of electronic and thermal Free Energies -1449.040139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3557 0.4982 4.1631 6.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4922 -150.9933 -145.7259 2.0881 0.1703 0.3378

Report data Creative Commons License
This HTML file Creative Commons License