GENERAL INFO

Title: 000238638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2
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: -1033.75215402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7860 -4.3234 2.9985 6.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7346 -94.3200 -108.2800 3.6333 1.3721 6.5893

JOB |

Energies

Energy Value Units
SCF Done: -1033.75215042 Eh
Zero-point correction 0.222697 Eh
Thermal correction to Energy 0.236846 Eh
Thermal correction to Enthalpy 0.237790 Eh
Thermal correction to Gibbs Free Energy 0.180420 Eh
Sum of electronic and zero-point Energies -1033.529454 Eh
Sum of electronic and thermal Energies -1033.515304 Eh
Sum of electronic and thermal Enthalpies -1033.514360 Eh
Sum of electronic and thermal Free Energies -1033.571730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1595 4.7297 1.5323 6.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5394 -98.9022 -101.0190 1.4802 -3.0634 -10.2752

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