GENERAL INFO

Title: 000295010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O
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: -1185.07525801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3613 -2.0177 0.0604 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4226 -104.8846 -119.3142 5.5913 -0.3280 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1185.07520235 Eh
Zero-point correction 0.238658 Eh
Thermal correction to Energy 0.254393 Eh
Thermal correction to Enthalpy 0.255337 Eh
Thermal correction to Gibbs Free Energy 0.193254 Eh
Sum of electronic and zero-point Energies -1184.836545 Eh
Sum of electronic and thermal Energies -1184.820809 Eh
Sum of electronic and thermal Enthalpies -1184.819865 Eh
Sum of electronic and thermal Free Energies -1184.881948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2599 2.0332 0.0606 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9220 -104.9603 -119.3121 6.5615 0.3600 0.0111

Report data Creative Commons License
This HTML file Creative Commons License