GENERAL INFO

Title: 000069855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 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: -950.894946556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9357 -0.3567 -0.0001 3.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6384 -59.1783 -72.1285 1.4197 -0.0008 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -950.894925776 Eh
Zero-point correction 0.107607 Eh
Thermal correction to Energy 0.116872 Eh
Thermal correction to Enthalpy 0.117816 Eh
Thermal correction to Gibbs Free Energy 0.072571 Eh
Sum of electronic and zero-point Energies -950.787318 Eh
Sum of electronic and thermal Energies -950.778054 Eh
Sum of electronic and thermal Enthalpies -950.777110 Eh
Sum of electronic and thermal Free Energies -950.822355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8004 1.0824 0.0001 3.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6768 -59.1742 -72.1281 2.7743 0.0007 0.0002

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