GENERAL INFO

Title: 000066646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39249
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: -934.962566223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0214 -0.8559 0.0699 1.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7100 -58.2783 -73.7235 -4.8921 0.1411 -0.5044

JOB |

Energies

Energy Value Units
SCF Done: -934.962567153 Eh
Zero-point correction 0.119943 Eh
Thermal correction to Energy 0.129576 Eh
Thermal correction to Enthalpy 0.130520 Eh
Thermal correction to Gibbs Free Energy 0.084656 Eh
Sum of electronic and zero-point Energies -934.842624 Eh
Sum of electronic and thermal Energies -934.832991 Eh
Sum of electronic and thermal Enthalpies -934.832047 Eh
Sum of electronic and thermal Free Energies -934.877911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 0.8604 -0.0057 1.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9960 -58.3111 -73.7427 4.6555 0.0201 -0.0129

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