GENERAL INFO

Title: 000220717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133215
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: -1127.60007803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4759 -3.7186 0.5321 4.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7154 -114.0495 -101.5920 -4.4489 0.4525 1.6994

JOB |

Energies

Energy Value Units
SCF Done: -1127.60014149 Eh
Zero-point correction 0.192826 Eh
Thermal correction to Energy 0.207164 Eh
Thermal correction to Enthalpy 0.208108 Eh
Thermal correction to Gibbs Free Energy 0.150735 Eh
Sum of electronic and zero-point Energies -1127.407315 Eh
Sum of electronic and thermal Energies -1127.392978 Eh
Sum of electronic and thermal Enthalpies -1127.392033 Eh
Sum of electronic and thermal Free Energies -1127.449407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2647 -3.8326 0.0133 4.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0458 -113.2319 -101.3674 2.8996 -0.0025 -0.0059

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