GENERAL INFO

Title: 000080807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -934.962671245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3266 -0.8035 -0.0107 0.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3707 -64.0178 -73.7312 -0.5990 0.2785 0.2928

JOB |

Energies

Energy Value Units
SCF Done: -934.962676350 Eh
Zero-point correction 0.120186 Eh
Thermal correction to Energy 0.129731 Eh
Thermal correction to Enthalpy 0.130676 Eh
Thermal correction to Gibbs Free Energy 0.085053 Eh
Sum of electronic and zero-point Energies -934.842490 Eh
Sum of electronic and thermal Energies -934.832945 Eh
Sum of electronic and thermal Enthalpies -934.832001 Eh
Sum of electronic and thermal Free Energies -934.877623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4648 0.7327 -0.0059 0.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8414 -64.0513 -73.7509 1.0677 -0.0179 0.0071

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