GENERAL INFO

Title: 000079222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -895.678943516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8667 0.7935 0.0005 2.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3078 -63.1682 -64.5706 -12.1147 -0.0035 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -895.678932846 Eh
Zero-point correction 0.090683 Eh
Thermal correction to Energy 0.099172 Eh
Thermal correction to Enthalpy 0.100116 Eh
Thermal correction to Gibbs Free Energy 0.056165 Eh
Sum of electronic and zero-point Energies -895.588250 Eh
Sum of electronic and thermal Energies -895.579761 Eh
Sum of electronic and thermal Enthalpies -895.578817 Eh
Sum of electronic and thermal Free Energies -895.622768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8499 0.8320 0.0002 2.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4076 -63.6421 -64.5706 -11.8230 -0.0012 0.0015

Report data Creative Commons License
This HTML file Creative Commons License