GENERAL INFO

Title: 000294210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClNO2
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: -1128.71693163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1354 -0.4540 1.3705 1.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8142 -103.0567 -104.3121 2.0827 -2.7534 4.9635

JOB |

Energies

Energy Value Units
SCF Done: -1128.71690607 Eh
Zero-point correction 0.209992 Eh
Thermal correction to Energy 0.226567 Eh
Thermal correction to Enthalpy 0.227511 Eh
Thermal correction to Gibbs Free Energy 0.164104 Eh
Sum of electronic and zero-point Energies -1128.506914 Eh
Sum of electronic and thermal Energies -1128.490339 Eh
Sum of electronic and thermal Enthalpies -1128.489395 Eh
Sum of electronic and thermal Free Energies -1128.552802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3075 0.7469 1.2047 1.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4926 -104.4915 -101.4925 6.6567 3.7304 -4.2740

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