GENERAL INFO

Title: 000273424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20NO2P
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: -1395.29055513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5143 -1.1933 -5.6023 10.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1403 -140.6377 -167.7863 0.0067 28.9211 -2.1217

JOB |

Energies

Energy Value Units
SCF Done: -1395.29064331 Eh
Zero-point correction 0.359208 Eh
Thermal correction to Energy 0.383175 Eh
Thermal correction to Enthalpy 0.384119 Eh
Thermal correction to Gibbs Free Energy 0.302186 Eh
Sum of electronic and zero-point Energies -1394.931435 Eh
Sum of electronic and thermal Energies -1394.907468 Eh
Sum of electronic and thermal Enthalpies -1394.906524 Eh
Sum of electronic and thermal Free Energies -1394.988457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8903 1.3944 2.3511 10.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3725 -143.8738 -148.5043 -12.1175 -21.4407 -4.3994

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