GENERAL INFO

Title: 000006980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 O 3
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: -970.743419733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5787 1.9559 -0.0200 3.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3536 -71.7367 -70.1955 1.1970 0.1812 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -970.743417120 Eh
Zero-point correction 0.094086 Eh
Thermal correction to Energy 0.103132 Eh
Thermal correction to Enthalpy 0.104076 Eh
Thermal correction to Gibbs Free Energy 0.059119 Eh
Sum of electronic and zero-point Energies -970.649331 Eh
Sum of electronic and thermal Energies -970.640285 Eh
Sum of electronic and thermal Enthalpies -970.639341 Eh
Sum of electronic and thermal Free Energies -970.684298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1936 2.3798 0.0059 3.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0252 -71.0438 -70.1913 0.2389 -0.0020 0.0151

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