GENERAL INFO

Title: 000052918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1288.90057451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7447 0.2915 0.8079 2.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7972 -135.5073 -128.0681 5.7486 2.0039 -2.1414

JOB |

Energies

Energy Value Units
SCF Done: -1288.90050405 Eh
Zero-point correction 0.367319 Eh
Thermal correction to Energy 0.385401 Eh
Thermal correction to Enthalpy 0.386345 Eh
Thermal correction to Gibbs Free Energy 0.318854 Eh
Sum of electronic and zero-point Energies -1288.533185 Eh
Sum of electronic and thermal Energies -1288.515104 Eh
Sum of electronic and thermal Enthalpies -1288.514159 Eh
Sum of electronic and thermal Free Energies -1288.581650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7793 0.0401 0.7374 2.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4387 -134.4607 -128.2174 4.0803 1.6092 -2.1844

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