GENERAL INFO

Title: 000031827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -996.878971252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7040 0.0477 0.2619 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6095 -89.6498 -85.8569 2.6497 4.2554 0.8408

JOB |

Energies

Energy Value Units
SCF Done: -996.878926924 Eh
Zero-point correction 0.238742 Eh
Thermal correction to Energy 0.252551 Eh
Thermal correction to Enthalpy 0.253495 Eh
Thermal correction to Gibbs Free Energy 0.197364 Eh
Sum of electronic and zero-point Energies -996.640185 Eh
Sum of electronic and thermal Energies -996.626376 Eh
Sum of electronic and thermal Enthalpies -996.625432 Eh
Sum of electronic and thermal Free Energies -996.681563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7103 0.0173 0.1939 2.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3438 -89.7890 -85.4728 2.1420 4.0309 0.4520

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