GENERAL INFO

Title: 000201036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1386.22256957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5885 -1.4947 -1.7995 6.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4504 -137.0147 -142.5243 0.7821 -10.5326 -2.0463

JOB |

Energies

Energy Value Units
SCF Done: -1386.22242933 Eh
Zero-point correction 0.402077 Eh
Thermal correction to Energy 0.423866 Eh
Thermal correction to Enthalpy 0.424811 Eh
Thermal correction to Gibbs Free Energy 0.351609 Eh
Sum of electronic and zero-point Energies -1385.820352 Eh
Sum of electronic and thermal Energies -1385.798563 Eh
Sum of electronic and thermal Enthalpies -1385.797619 Eh
Sum of electronic and thermal Free Energies -1385.870820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5241 1.7484 -1.7671 6.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4016 -136.7774 -142.4374 -1.7037 10.8514 2.3951

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