GENERAL INFO

Title: 000075235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1090.34208951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6562 -0.8948 -3.4771 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3269 -115.0233 -126.8707 0.3759 -0.6625 2.4795

JOB |

Energies

Energy Value Units
SCF Done: -1090.34208211 Eh
Zero-point correction 0.282995 Eh
Thermal correction to Energy 0.300640 Eh
Thermal correction to Enthalpy 0.301585 Eh
Thermal correction to Gibbs Free Energy 0.235387 Eh
Sum of electronic and zero-point Energies -1090.059087 Eh
Sum of electronic and thermal Energies -1090.041442 Eh
Sum of electronic and thermal Enthalpies -1090.040497 Eh
Sum of electronic and thermal Free Energies -1090.106695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2962 1.1301 -3.2196 3.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9525 -114.6715 -126.0877 -0.2207 3.2588 -1.5333

Report data Creative Commons License
This HTML file Creative Commons License