GENERAL INFO

Title: 000268963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO2
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: -1127.59935194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6905 -0.5048 -0.5942 1.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4439 -102.4142 -103.0689 7.2183 6.7309 -1.7314

JOB |

Energies

Energy Value Units
SCF Done: -1127.59935855 Eh
Zero-point correction 0.192216 Eh
Thermal correction to Energy 0.206374 Eh
Thermal correction to Enthalpy 0.207318 Eh
Thermal correction to Gibbs Free Energy 0.149551 Eh
Sum of electronic and zero-point Energies -1127.407143 Eh
Sum of electronic and thermal Energies -1127.392985 Eh
Sum of electronic and thermal Enthalpies -1127.392041 Eh
Sum of electronic and thermal Free Energies -1127.449808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6491 -0.7357 -0.3496 1.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3002 -104.3688 -101.9045 7.5498 2.3723 -1.7856

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