GENERAL INFO

Title: 000145611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 1 O 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: -1168.04389581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2455 -2.7493 0.2374 8.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5898 -112.5109 -109.5754 12.1950 -0.9018 0.3171

JOB |

Energies

Energy Value Units
SCF Done: -1168.04384532 Eh
Zero-point correction 0.242190 Eh
Thermal correction to Energy 0.258524 Eh
Thermal correction to Enthalpy 0.259468 Eh
Thermal correction to Gibbs Free Energy 0.197737 Eh
Sum of electronic and zero-point Energies -1167.801655 Eh
Sum of electronic and thermal Energies -1167.785321 Eh
Sum of electronic and thermal Enthalpies -1167.784377 Eh
Sum of electronic and thermal Free Energies -1167.846108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9054 -3.5861 0.5035 8.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6398 -116.0090 -109.6817 11.6180 -1.3546 0.9637

Report data Creative Commons License
This HTML file Creative Commons License