GENERAL INFO

Title: 000180986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 O 4
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: -1725.63984803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2614 -4.0061 0.5342 4.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6692 -164.8672 -178.5659 12.7249 0.2425 16.1938

JOB |

Energies

Energy Value Units
SCF Done: -1725.63987005 Eh
Zero-point correction 0.413022 Eh
Thermal correction to Energy 0.441004 Eh
Thermal correction to Enthalpy 0.441948 Eh
Thermal correction to Gibbs Free Energy 0.348486 Eh
Sum of electronic and zero-point Energies -1725.226848 Eh
Sum of electronic and thermal Energies -1725.198866 Eh
Sum of electronic and thermal Enthalpies -1725.197922 Eh
Sum of electronic and thermal Free Energies -1725.291384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7558 2.9477 -0.3389 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1886 -162.1651 -176.8465 7.0101 9.9101 13.4045

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