GENERAL INFO

Title: 000177720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 1
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: -859.805171638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5330 -0.2224 -0.0003 8.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4065 -60.0129 -68.4778 0.1851 -0.0033 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -859.805151078 Eh
Zero-point correction 0.115613 Eh
Thermal correction to Energy 0.124596 Eh
Thermal correction to Enthalpy 0.125540 Eh
Thermal correction to Gibbs Free Energy 0.080902 Eh
Sum of electronic and zero-point Energies -859.689538 Eh
Sum of electronic and thermal Energies -859.680555 Eh
Sum of electronic and thermal Enthalpies -859.679611 Eh
Sum of electronic and thermal Free Energies -859.724249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4601 -1.1342 0.0003 8.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6673 -60.3626 -68.4785 -0.9784 -0.0039 0.0014

Report data Creative Commons License
This HTML file Creative Commons License