GENERAL INFO

Title: 000029258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 1 O 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: -1364.03525546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2877 1.7845 1.2284 3.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2880 -136.9393 -142.6559 9.8987 10.0696 1.7803

JOB |

Energies

Energy Value Units
SCF Done: -1364.03527723 Eh
Zero-point correction 0.369534 Eh
Thermal correction to Energy 0.390408 Eh
Thermal correction to Enthalpy 0.391352 Eh
Thermal correction to Gibbs Free Energy 0.319015 Eh
Sum of electronic and zero-point Energies -1363.665743 Eh
Sum of electronic and thermal Energies -1363.644869 Eh
Sum of electronic and thermal Enthalpies -1363.643925 Eh
Sum of electronic and thermal Free Energies -1363.716262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3603 1.7228 1.1138 3.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4249 -135.4520 -142.6872 9.3854 9.2649 2.0842

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