GENERAL INFO

Title: 000296367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN
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: -1092.63321572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0230 -0.7825 -0.9337 4.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2238 -108.1521 -98.7821 0.1692 1.8768 7.2302

JOB |

Energies

Energy Value Units
SCF Done: -1092.63321035 Eh
Zero-point correction 0.222101 Eh
Thermal correction to Energy 0.236869 Eh
Thermal correction to Enthalpy 0.237813 Eh
Thermal correction to Gibbs Free Energy 0.177702 Eh
Sum of electronic and zero-point Energies -1092.411110 Eh
Sum of electronic and thermal Energies -1092.396342 Eh
Sum of electronic and thermal Enthalpies -1092.395398 Eh
Sum of electronic and thermal Free Energies -1092.455508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0162 -1.2157 -0.2425 4.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8704 -94.9349 -112.0937 -2.1706 0.6877 -0.3482

Report data Creative Commons License
This HTML file Creative Commons License