GENERAL INFO

Title: 000002733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 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: -933.748040195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4755 1.5145 -0.0002 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9774 -57.6006 -71.2680 -6.9401 0.0006 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -933.748056382 Eh
Zero-point correction 0.098132 Eh
Thermal correction to Energy 0.106485 Eh
Thermal correction to Enthalpy 0.107429 Eh
Thermal correction to Gibbs Free Energy 0.064261 Eh
Sum of electronic and zero-point Energies -933.649925 Eh
Sum of electronic and thermal Energies -933.641571 Eh
Sum of electronic and thermal Enthalpies -933.640627 Eh
Sum of electronic and thermal Free Energies -933.683795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5512 -1.3831 -0.0002 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6068 -57.2006 -71.2684 -5.9171 -0.0006 0.0012

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