GENERAL INFO

Title: 000015635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -989.006050174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5289 -3.4929 0.0006 5.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2607 -67.2661 -78.6649 -3.8349 -0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -989.006055850 Eh
Zero-point correction 0.112966 Eh
Thermal correction to Energy 0.123202 Eh
Thermal correction to Enthalpy 0.124146 Eh
Thermal correction to Gibbs Free Energy 0.077384 Eh
Sum of electronic and zero-point Energies -988.893090 Eh
Sum of electronic and thermal Energies -988.882854 Eh
Sum of electronic and thermal Enthalpies -988.881910 Eh
Sum of electronic and thermal Free Energies -988.928672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8125 3.0901 0.0006 5.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9101 -66.1466 -78.6647 -2.8102 0.0015 0.0007

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