GENERAL INFO

Title: 000102230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 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: -1804.75854263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0020 2.3184 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4866 -159.3625 -158.5985 17.9550 -0.0180 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1804.75859118 Eh
Zero-point correction 0.395546 Eh
Thermal correction to Energy 0.418504 Eh
Thermal correction to Enthalpy 0.419448 Eh
Thermal correction to Gibbs Free Energy 0.338774 Eh
Sum of electronic and zero-point Energies -1804.363045 Eh
Sum of electronic and thermal Energies -1804.340088 Eh
Sum of electronic and thermal Enthalpies -1804.339143 Eh
Sum of electronic and thermal Free Energies -1804.419818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0017 2.3186 2.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2140 -156.6345 -157.3055 18.4886 0.0113 -0.0036

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