GENERAL INFO

Title: 000045499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 3 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: -2359.10345950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7603 3.5694 0.1128 4.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1844 -160.1508 -169.1605 15.8772 -2.9979 0.5046

JOB |

Energies

Energy Value Units
SCF Done: -2359.10339482 Eh
Zero-point correction 0.374180 Eh
Thermal correction to Energy 0.400705 Eh
Thermal correction to Enthalpy 0.401649 Eh
Thermal correction to Gibbs Free Energy 0.314168 Eh
Sum of electronic and zero-point Energies -2358.729215 Eh
Sum of electronic and thermal Energies -2358.702690 Eh
Sum of electronic and thermal Enthalpies -2358.701746 Eh
Sum of electronic and thermal Free Energies -2358.789227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9155 3.4438 0.1197 4.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2589 -157.6425 -169.2487 12.3441 -3.0777 0.7160

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