GENERAL INFO

Title: 000200678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 2 N 1 O 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: -1899.74704247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6180 -1.4117 -1.5161 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5587 -175.0258 -153.6519 -2.2925 1.1624 -4.5336

JOB |

Energies

Energy Value Units
SCF Done: -1899.74698449 Eh
Zero-point correction 0.386102 Eh
Thermal correction to Energy 0.409935 Eh
Thermal correction to Enthalpy 0.410879 Eh
Thermal correction to Gibbs Free Energy 0.329108 Eh
Sum of electronic and zero-point Energies -1899.360883 Eh
Sum of electronic and thermal Energies -1899.337049 Eh
Sum of electronic and thermal Enthalpies -1899.336105 Eh
Sum of electronic and thermal Free Energies -1899.417877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5313 -1.6196 1.4536 3.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8584 -174.9685 -153.2233 2.5699 0.8931 3.6728

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