GENERAL INFO

Title: 000234963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO2
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: -1126.34075406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4142 -3.4710 -1.1623 3.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6339 -112.5711 -98.8650 -0.1534 -3.4783 1.1757

JOB |

Energies

Energy Value Units
SCF Done: -1126.34072421 Eh
Zero-point correction 0.169701 Eh
Thermal correction to Energy 0.183006 Eh
Thermal correction to Enthalpy 0.183950 Eh
Thermal correction to Gibbs Free Energy 0.129217 Eh
Sum of electronic and zero-point Energies -1126.171023 Eh
Sum of electronic and thermal Energies -1126.157718 Eh
Sum of electronic and thermal Enthalpies -1126.156774 Eh
Sum of electronic and thermal Free Energies -1126.211507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 -3.5132 1.1032 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9580 -110.9383 -99.2357 3.6525 -2.2150 -1.5360

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