GENERAL INFO

Title: 000148126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Cl 1 O 3
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: -1612.45713030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6755 -3.0125 -3.2512 4.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7467 -176.1423 -160.6096 8.9473 11.9834 6.8814

JOB |

Energies

Energy Value Units
SCF Done: -1612.45720871 Eh
Zero-point correction 0.404457 Eh
Thermal correction to Energy 0.430902 Eh
Thermal correction to Enthalpy 0.431847 Eh
Thermal correction to Gibbs Free Energy 0.344338 Eh
Sum of electronic and zero-point Energies -1612.052752 Eh
Sum of electronic and thermal Energies -1612.026306 Eh
Sum of electronic and thermal Enthalpies -1612.025362 Eh
Sum of electronic and thermal Free Energies -1612.112870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3488 -3.2156 3.2087 4.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2171 -175.7237 -161.5097 -9.0479 12.2722 -6.8597

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