GENERAL INFO

Title: 000134826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70285
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: -996.889546777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9505 0.4669 0.3138 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1657 -90.7880 -84.4340 -0.9601 8.0205 1.3559

JOB |

Energies

Energy Value Units
SCF Done: -996.889526461 Eh
Zero-point correction 0.241472 Eh
Thermal correction to Energy 0.254308 Eh
Thermal correction to Enthalpy 0.255252 Eh
Thermal correction to Gibbs Free Energy 0.200840 Eh
Sum of electronic and zero-point Energies -996.648054 Eh
Sum of electronic and thermal Energies -996.635219 Eh
Sum of electronic and thermal Enthalpies -996.634274 Eh
Sum of electronic and thermal Free Energies -996.688687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9612 0.4678 -0.1840 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4236 -84.6428 -90.5305 5.8872 5.0696 2.0635

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