GENERAL INFO

Title: 000250821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N2O3P
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: -1529.18929080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2156 -2.3670 1.0360 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9187 -161.4664 -175.4897 9.4683 22.9834 7.9939

JOB |

Energies

Energy Value Units
SCF Done: -1529.18918720 Eh
Zero-point correction 0.441228 Eh
Thermal correction to Energy 0.469960 Eh
Thermal correction to Enthalpy 0.470904 Eh
Thermal correction to Gibbs Free Energy 0.378766 Eh
Sum of electronic and zero-point Energies -1528.747959 Eh
Sum of electronic and thermal Energies -1528.719227 Eh
Sum of electronic and thermal Enthalpies -1528.718283 Eh
Sum of electronic and thermal Free Energies -1528.810421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2073 2.2631 1.2483 2.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8816 -159.7217 -175.2011 11.9283 -22.0020 -7.3711

Report data Creative Commons License
This HTML file Creative Commons License