GENERAL INFO

Title: 000214653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4ClNO2
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: -1047.84915211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2414 2.2480 -0.0003 5.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2398 -94.4507 -86.8179 -8.3387 0.0008 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1047.84922868 Eh
Zero-point correction 0.112874 Eh
Thermal correction to Energy 0.123916 Eh
Thermal correction to Enthalpy 0.124860 Eh
Thermal correction to Gibbs Free Energy 0.075276 Eh
Sum of electronic and zero-point Energies -1047.736355 Eh
Sum of electronic and thermal Energies -1047.725313 Eh
Sum of electronic and thermal Enthalpies -1047.724368 Eh
Sum of electronic and thermal Free Energies -1047.773952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5304 1.3931 0.0003 5.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1201 -96.3541 -86.8182 7.5568 0.0009 0.0009

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