GENERAL INFO

Title: 000239202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2O
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: -951.934102414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3330 5.4251 -0.0001 6.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9797 -62.9448 -77.4703 -13.8276 0.0005 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -951.934082547 Eh
Zero-point correction 0.116005 Eh
Thermal correction to Energy 0.125174 Eh
Thermal correction to Enthalpy 0.126118 Eh
Thermal correction to Gibbs Free Energy 0.080868 Eh
Sum of electronic and zero-point Energies -951.818077 Eh
Sum of electronic and thermal Energies -951.808909 Eh
Sum of electronic and thermal Enthalpies -951.807965 Eh
Sum of electronic and thermal Free Energies -951.853215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5209 -5.3051 -0.0001 6.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8621 -62.4246 -77.4698 -15.0677 -0.0008 -0.0020

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