GENERAL INFO

Title: 000012078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6675
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: -934.847681133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1477 -3.2368 -1.8702 4.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7863 -66.6017 -70.7175 0.8515 -6.0405 -2.7261

JOB |

Energies

Energy Value Units
SCF Done: -934.847676875 Eh
Zero-point correction 0.118840 Eh
Thermal correction to Energy 0.128516 Eh
Thermal correction to Enthalpy 0.129461 Eh
Thermal correction to Gibbs Free Energy 0.081748 Eh
Sum of electronic and zero-point Energies -934.728837 Eh
Sum of electronic and thermal Energies -934.719161 Eh
Sum of electronic and thermal Enthalpies -934.718216 Eh
Sum of electronic and thermal Free Energies -934.765929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6502 3.6172 1.9434 4.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1794 -66.2833 -69.6396 -3.7184 4.9267 -1.7946

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