GENERAL INFO

Title: 000096831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 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: -1420.75683873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6227 -3.3328 -2.6612 4.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2736 -118.4906 -151.7207 2.3796 -10.8953 -2.6087

JOB |

Energies

Energy Value Units
SCF Done: -1420.75689305 Eh
Zero-point correction 0.338134 Eh
Thermal correction to Energy 0.360223 Eh
Thermal correction to Enthalpy 0.361167 Eh
Thermal correction to Gibbs Free Energy 0.285251 Eh
Sum of electronic and zero-point Energies -1420.418759 Eh
Sum of electronic and thermal Energies -1420.396670 Eh
Sum of electronic and thermal Enthalpies -1420.395726 Eh
Sum of electronic and thermal Free Energies -1420.471642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4061 -3.3973 -2.6202 4.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9290 -118.6830 -151.4199 1.4221 -10.3816 -3.1962

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