GENERAL INFO

Title: 000029260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22544
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: -1364.03531927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6700 -3.0262 -1.6014 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5243 -145.2291 -143.9769 -10.6805 -9.6747 -1.8240

JOB |

Energies

Energy Value Units
SCF Done: -1364.03526136 Eh
Zero-point correction 0.369559 Eh
Thermal correction to Energy 0.390426 Eh
Thermal correction to Enthalpy 0.391371 Eh
Thermal correction to Gibbs Free Energy 0.319134 Eh
Sum of electronic and zero-point Energies -1363.665703 Eh
Sum of electronic and thermal Energies -1363.644835 Eh
Sum of electronic and thermal Enthalpies -1363.643891 Eh
Sum of electronic and thermal Free Energies -1363.716127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7995 3.0751 1.3483 3.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6096 -143.0599 -143.5086 11.6482 8.9160 -0.8517

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