GENERAL INFO

Title: 000012505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -820.454633827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6756 -0.1883 0.0002 0.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5978 -50.7062 -59.4822 5.6282 0.0008 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -820.454665202 Eh
Zero-point correction 0.085131 Eh
Thermal correction to Energy 0.092787 Eh
Thermal correction to Enthalpy 0.093731 Eh
Thermal correction to Gibbs Free Energy 0.052079 Eh
Sum of electronic and zero-point Energies -820.369535 Eh
Sum of electronic and thermal Energies -820.361878 Eh
Sum of electronic and thermal Enthalpies -820.360934 Eh
Sum of electronic and thermal Free Energies -820.402586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6849 -0.1517 -0.0002 0.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5476 -51.4086 -59.4826 -6.8808 0.0009 0.0008

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