GENERAL INFO

Title: 000223522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN
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: -979.681675440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9682 -0.6586 1.6420 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8282 -91.1597 -92.4851 7.5663 -1.2710 -2.5534

JOB |

Energies

Energy Value Units
SCF Done: -979.681719096 Eh
Zero-point correction 0.229688 Eh
Thermal correction to Energy 0.242363 Eh
Thermal correction to Enthalpy 0.243307 Eh
Thermal correction to Gibbs Free Energy 0.188854 Eh
Sum of electronic and zero-point Energies -979.452031 Eh
Sum of electronic and thermal Energies -979.439356 Eh
Sum of electronic and thermal Enthalpies -979.438412 Eh
Sum of electronic and thermal Free Energies -979.492865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0137 0.4313 1.6340 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7184 -90.1141 -92.5685 7.2134 1.2712 3.0739

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