GENERAL INFO

Title: 000083315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55481
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: -934.848885960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9610 0.0825 0.0080 3.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6011 -63.7870 -70.9031 3.8045 -0.0257 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -934.848893534 Eh
Zero-point correction 0.117674 Eh
Thermal correction to Energy 0.127625 Eh
Thermal correction to Enthalpy 0.128569 Eh
Thermal correction to Gibbs Free Energy 0.081505 Eh
Sum of electronic and zero-point Energies -934.731220 Eh
Sum of electronic and thermal Energies -934.721269 Eh
Sum of electronic and thermal Enthalpies -934.720324 Eh
Sum of electronic and thermal Free Energies -934.767389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9553 0.2282 -0.0080 3.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6894 -63.5253 -70.9030 -2.9811 -0.0274 -0.0004

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