GENERAL INFO

Title: 000077578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58670
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: -821.718104538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0978 2.2157 0.0011 4.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5450 -48.6958 -64.1727 8.3909 -0.0038 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -821.718052190 Eh
Zero-point correction 0.108562 Eh
Thermal correction to Energy 0.117239 Eh
Thermal correction to Enthalpy 0.118183 Eh
Thermal correction to Gibbs Free Energy 0.075298 Eh
Sum of electronic and zero-point Energies -821.609490 Eh
Sum of electronic and thermal Energies -821.600813 Eh
Sum of electronic and thermal Enthalpies -821.599869 Eh
Sum of electronic and thermal Free Energies -821.642755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4552 1.3609 0.0011 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1892 -45.0814 -64.1723 6.0273 -0.0039 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License