GENERAL INFO

Title: 000014557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2
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: -995.731450906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0475 1.6044 -0.0574 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8115 -71.0801 -93.9666 -9.4527 -3.2366 -0.3349

JOB |

Energies

Energy Value Units
SCF Done: -995.731442951 Eh
Zero-point correction 0.217674 Eh
Thermal correction to Energy 0.231109 Eh
Thermal correction to Enthalpy 0.232053 Eh
Thermal correction to Gibbs Free Energy 0.176994 Eh
Sum of electronic and zero-point Energies -995.513769 Eh
Sum of electronic and thermal Energies -995.500334 Eh
Sum of electronic and thermal Enthalpies -995.499390 Eh
Sum of electronic and thermal Free Energies -995.554449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0792 1.5259 0.3452 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5017 -70.7307 -93.4060 8.4603 -1.6278 2.7269

Report data Creative Commons License
This HTML file Creative Commons License