GENERAL INFO

Title: 000105084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2
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: -995.701005521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6152 2.8513 -1.5823 6.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8471 -87.9040 -89.3479 -10.0179 3.5466 0.4601

JOB |

Energies

Energy Value Units
SCF Done: -995.701028055 Eh
Zero-point correction 0.220124 Eh
Thermal correction to Energy 0.231606 Eh
Thermal correction to Enthalpy 0.232550 Eh
Thermal correction to Gibbs Free Energy 0.181446 Eh
Sum of electronic and zero-point Energies -995.480904 Eh
Sum of electronic and thermal Energies -995.469422 Eh
Sum of electronic and thermal Enthalpies -995.468478 Eh
Sum of electronic and thermal Free Energies -995.519582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7189 3.0753 0.0527 6.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9763 -87.7440 -88.6075 -9.0003 -1.9683 0.8372

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