GENERAL INFO

Title: 000018403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1385.01589571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9284 1.5717 -1.0493 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2130 -131.7833 -141.2742 -9.3549 9.5402 3.9960

JOB |

Energies

Energy Value Units
SCF Done: -1385.01584092 Eh
Zero-point correction 0.379122 Eh
Thermal correction to Energy 0.400832 Eh
Thermal correction to Enthalpy 0.401776 Eh
Thermal correction to Gibbs Free Energy 0.328496 Eh
Sum of electronic and zero-point Energies -1384.636718 Eh
Sum of electronic and thermal Energies -1384.615009 Eh
Sum of electronic and thermal Enthalpies -1384.614065 Eh
Sum of electronic and thermal Free Energies -1384.687345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8147 1.8064 0.9811 3.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5219 -133.4255 -140.8700 14.8197 9.0508 -4.8371

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