GENERAL INFO

Title: 000012476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12742
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: -934.960468300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2295 -2.4838 -0.0453 2.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7150 -56.5095 -73.7004 6.7907 -0.0340 0.0403

JOB |

Energies

Energy Value Units
SCF Done: -934.960444496 Eh
Zero-point correction 0.119804 Eh
Thermal correction to Energy 0.129476 Eh
Thermal correction to Enthalpy 0.130421 Eh
Thermal correction to Gibbs Free Energy 0.084467 Eh
Sum of electronic and zero-point Energies -934.840641 Eh
Sum of electronic and thermal Energies -934.830968 Eh
Sum of electronic and thermal Enthalpies -934.830024 Eh
Sum of electronic and thermal Free Energies -934.875977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6480 2.2293 0.0049 2.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5326 -54.2134 -73.7043 -2.5413 0.0105 0.0024

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