GENERAL INFO

Title: 000144666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 1 P 1
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: -744.286969183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8444 -3.5962 1.0409 4.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3269 -77.6273 -71.8789 -10.5445 1.5167 3.2469

JOB |

Energies

Energy Value Units
SCF Done: -744.286966286 Eh
Zero-point correction 0.163316 Eh
Thermal correction to Energy 0.174871 Eh
Thermal correction to Enthalpy 0.175815 Eh
Thermal correction to Gibbs Free Energy 0.124637 Eh
Sum of electronic and zero-point Energies -744.123651 Eh
Sum of electronic and thermal Energies -744.112096 Eh
Sum of electronic and thermal Enthalpies -744.111152 Eh
Sum of electronic and thermal Free Energies -744.162329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5812 3.7812 1.0717 4.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8095 -79.9250 -71.9227 -9.6269 -1.2731 -3.3134

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