GENERAL INFO

Title: 000231894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4ClNO2
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: -971.769225247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1279 -2.5566 0.1581 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8219 -70.1579 -75.7322 8.8054 0.2194 -0.4069

JOB |

Energies

Energy Value Units
SCF Done: -971.769260209 Eh
Zero-point correction 0.100876 Eh
Thermal correction to Energy 0.111325 Eh
Thermal correction to Enthalpy 0.112270 Eh
Thermal correction to Gibbs Free Energy 0.062923 Eh
Sum of electronic and zero-point Energies -971.668384 Eh
Sum of electronic and thermal Energies -971.657935 Eh
Sum of electronic and thermal Enthalpies -971.656991 Eh
Sum of electronic and thermal Free Energies -971.706337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9606 -2.6913 -0.0234 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8882 -67.7090 -75.7402 -7.1433 -0.1310 -0.1031

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