GENERAL INFO

Title: 000024027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1898.56559533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8609 -0.4768 -0.7574 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1583 -180.4723 -153.4049 -4.7538 1.5164 -3.4761

JOB |

Energies

Energy Value Units
SCF Done: -1898.56553541 Eh
Zero-point correction 0.365036 Eh
Thermal correction to Energy 0.387683 Eh
Thermal correction to Enthalpy 0.388627 Eh
Thermal correction to Gibbs Free Energy 0.307537 Eh
Sum of electronic and zero-point Energies -1898.200499 Eh
Sum of electronic and thermal Energies -1898.177852 Eh
Sum of electronic and thermal Enthalpies -1898.176908 Eh
Sum of electronic and thermal Free Energies -1898.257999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8535 -0.6057 0.6998 3.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2158 -179.6554 -153.6819 5.7107 0.6883 4.8921

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