GENERAL INFO

Title: 000048354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1
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: -982.062468219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2748 -1.5666 1.1022 2.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7280 -95.8349 -87.9320 -6.6812 3.9414 0.4556

JOB |

Energies

Energy Value Units
SCF Done: -982.062404448 Eh
Zero-point correction 0.272700 Eh
Thermal correction to Energy 0.287917 Eh
Thermal correction to Enthalpy 0.288861 Eh
Thermal correction to Gibbs Free Energy 0.228325 Eh
Sum of electronic and zero-point Energies -981.789705 Eh
Sum of electronic and thermal Energies -981.774488 Eh
Sum of electronic and thermal Enthalpies -981.773543 Eh
Sum of electronic and thermal Free Energies -981.834079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5519 1.1782 0.9705 2.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0455 -87.6695 -94.0384 2.5325 4.2076 -2.0021

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