GENERAL INFO

Title: 000219233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12NO2P
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: -857.746034933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9458 2.3396 1.1556 3.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5690 -85.2970 -69.5768 2.1608 1.5541 -4.0130

JOB |

Energies

Energy Value Units
SCF Done: -857.746138219 Eh
Zero-point correction 0.189591 Eh
Thermal correction to Energy 0.202861 Eh
Thermal correction to Enthalpy 0.203806 Eh
Thermal correction to Gibbs Free Energy 0.148721 Eh
Sum of electronic and zero-point Energies -857.556548 Eh
Sum of electronic and thermal Energies -857.543277 Eh
Sum of electronic and thermal Enthalpies -857.542333 Eh
Sum of electronic and thermal Free Energies -857.597417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2626 0.1004 -2.3385 3.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6083 -71.1807 -83.3596 -0.4118 4.3674 5.3692

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