GENERAL INFO

Title: 000290174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N2P
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: -914.939164082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5649 5.0431 1.5280 5.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4476 -91.1981 -102.7246 22.7694 -0.2837 1.1038

JOB |

Energies

Energy Value Units
SCF Done: -914.939159611 Eh
Zero-point correction 0.221371 Eh
Thermal correction to Energy 0.235753 Eh
Thermal correction to Enthalpy 0.236698 Eh
Thermal correction to Gibbs Free Energy 0.179160 Eh
Sum of electronic and zero-point Energies -914.717789 Eh
Sum of electronic and thermal Energies -914.703406 Eh
Sum of electronic and thermal Enthalpies -914.702462 Eh
Sum of electronic and thermal Free Energies -914.760000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4534 -5.0433 -1.6338 5.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4224 -93.2650 -102.5260 -22.8232 -0.0393 1.2873

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