GENERAL INFO

Title: 000087184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -821.723683302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1119 0.6763 0.0022 1.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8019 -49.6987 -64.1597 10.6573 0.0087 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -821.723687680 Eh
Zero-point correction 0.108776 Eh
Thermal correction to Energy 0.117331 Eh
Thermal correction to Enthalpy 0.118275 Eh
Thermal correction to Gibbs Free Energy 0.075658 Eh
Sum of electronic and zero-point Energies -821.614911 Eh
Sum of electronic and thermal Energies -821.606357 Eh
Sum of electronic and thermal Enthalpies -821.605413 Eh
Sum of electronic and thermal Free Energies -821.648029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9573 0.8817 0.0022 1.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3248 -45.4584 -64.1593 8.7422 0.0066 0.0083

Report data Creative Commons License
This HTML file Creative Commons License