GENERAL INFO

Title: 000279488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22NO2P
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: -1396.48450200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.6069 -6.9534 6.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7802 -148.0897 -154.9960 3.0864 -2.8138 -5.5699

JOB |

Energies

Energy Value Units
SCF Done: -1396.48450501 Eh
Zero-point correction 0.380861 Eh
Thermal correction to Energy 0.406022 Eh
Thermal correction to Enthalpy 0.406967 Eh
Thermal correction to Gibbs Free Energy 0.322353 Eh
Sum of electronic and zero-point Energies -1396.103644 Eh
Sum of electronic and thermal Energies -1396.078483 Eh
Sum of electronic and thermal Enthalpies -1396.077538 Eh
Sum of electronic and thermal Free Energies -1396.162152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0699 -0.5613 6.9569 6.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7565 -148.2951 -154.8890 -2.9104 2.6996 -5.2559

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