GENERAL INFO

Title: 000208002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1537.34085386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2878 0.0865 -0.7412 3.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4978 -147.2687 -160.4403 10.2582 1.8377 -5.4124

JOB |

Energies

Energy Value Units
SCF Done: -1537.34083328 Eh
Zero-point correction 0.399947 Eh
Thermal correction to Energy 0.425134 Eh
Thermal correction to Enthalpy 0.426078 Eh
Thermal correction to Gibbs Free Energy 0.342022 Eh
Sum of electronic and zero-point Energies -1536.940887 Eh
Sum of electronic and thermal Energies -1536.915699 Eh
Sum of electronic and thermal Enthalpies -1536.914755 Eh
Sum of electronic and thermal Free Energies -1536.998811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1537 0.8465 -0.8370 3.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9409 -144.2873 -160.1240 1.3170 -2.6234 5.0586

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