GENERAL INFO

Title: 000142672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1168.83515859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7085 0.4058 3.3193 3.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4071 -124.5170 -137.4014 -2.6283 2.8189 0.3532

JOB |

Energies

Energy Value Units
SCF Done: -1168.83513339 Eh
Zero-point correction 0.338308 Eh
Thermal correction to Energy 0.359088 Eh
Thermal correction to Enthalpy 0.360032 Eh
Thermal correction to Gibbs Free Energy 0.286021 Eh
Sum of electronic and zero-point Energies -1168.496826 Eh
Sum of electronic and thermal Energies -1168.476046 Eh
Sum of electronic and thermal Enthalpies -1168.475101 Eh
Sum of electronic and thermal Free Energies -1168.549112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8485 0.4467 -3.2816 3.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9763 -126.9393 -136.9642 1.8982 0.4996 -2.5878

Report data Creative Commons License
This HTML file Creative Commons License