GENERAL INFO

Title: 000006976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3202
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: -934.834643326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1164 -1.3790 0.0432 6.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9442 -69.9131 -70.9397 -3.4364 -0.1696 0.0785

JOB |

Energies

Energy Value Units
SCF Done: -934.834654958 Eh
Zero-point correction 0.117123 Eh
Thermal correction to Energy 0.126501 Eh
Thermal correction to Enthalpy 0.127445 Eh
Thermal correction to Gibbs Free Energy 0.080508 Eh
Sum of electronic and zero-point Energies -934.717531 Eh
Sum of electronic and thermal Energies -934.708154 Eh
Sum of electronic and thermal Enthalpies -934.707210 Eh
Sum of electronic and thermal Free Energies -934.754147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4481 -3.1027 0.0514 6.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3484 -72.8928 -70.9394 -3.4852 -0.2055 0.0415

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