GENERAL INFO

Title: 000225313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134727
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: -1128.74997447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3595 -0.9577 0.4045 1.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1845 -113.0662 -98.0222 1.9178 3.3137 2.4070

JOB |

Energies

Energy Value Units
SCF Done: -1128.74998053 Eh
Zero-point correction 0.215723 Eh
Thermal correction to Energy 0.229303 Eh
Thermal correction to Enthalpy 0.230247 Eh
Thermal correction to Gibbs Free Energy 0.173441 Eh
Sum of electronic and zero-point Energies -1128.534258 Eh
Sum of electronic and thermal Energies -1128.520678 Eh
Sum of electronic and thermal Enthalpies -1128.519734 Eh
Sum of electronic and thermal Free Energies -1128.576539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4834 0.9188 0.3632 1.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7652 -113.1500 -97.9082 -0.9114 -3.4367 -1.2055

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