GENERAL INFO

Title: 000183965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1383.94410062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4724 -0.1677 -1.3644 6.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5962 -147.2865 -147.9267 -5.8334 -8.8116 -4.9979

JOB |

Energies

Energy Value Units
SCF Done: -1383.94403377 Eh
Zero-point correction 0.354139 Eh
Thermal correction to Energy 0.376236 Eh
Thermal correction to Enthalpy 0.377180 Eh
Thermal correction to Gibbs Free Energy 0.299061 Eh
Sum of electronic and zero-point Energies -1383.589894 Eh
Sum of electronic and thermal Energies -1383.567798 Eh
Sum of electronic and thermal Enthalpies -1383.566854 Eh
Sum of electronic and thermal Free Energies -1383.644973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4857 -0.7965 -1.0409 6.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6336 -152.0123 -143.2794 -9.0485 -5.9574 -2.8974

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