GENERAL INFO

Title: 000223564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131701
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: -1092.63737201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1779 3.1045 0.9798 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7196 -117.1515 -99.4886 -3.4974 -1.2365 6.7142

JOB |

Energies

Energy Value Units
SCF Done: -1092.63736606 Eh
Zero-point correction 0.222689 Eh
Thermal correction to Energy 0.237673 Eh
Thermal correction to Enthalpy 0.238617 Eh
Thermal correction to Gibbs Free Energy 0.177458 Eh
Sum of electronic and zero-point Energies -1092.414677 Eh
Sum of electronic and thermal Energies -1092.399693 Eh
Sum of electronic and thermal Enthalpies -1092.398749 Eh
Sum of electronic and thermal Free Energies -1092.459908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1370 -3.2023 -0.6618 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8167 -107.6631 -109.1812 -5.4499 -0.7865 -11.2202

Report data Creative Commons License
This HTML file Creative Commons License