GENERAL INFO

Title: 000115058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1653.15733471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7912 2.9549 0.4584 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0562 -168.8271 -171.2562 4.7948 -27.9209 1.3020

JOB |

Energies

Energy Value Units
SCF Done: -1653.15742481 Eh
Zero-point correction 0.469516 Eh
Thermal correction to Energy 0.497383 Eh
Thermal correction to Enthalpy 0.498327 Eh
Thermal correction to Gibbs Free Energy 0.411719 Eh
Sum of electronic and zero-point Energies -1652.687909 Eh
Sum of electronic and thermal Energies -1652.660042 Eh
Sum of electronic and thermal Enthalpies -1652.659098 Eh
Sum of electronic and thermal Free Energies -1652.745706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9687 -2.7338 0.6693 4.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6900 -168.0719 -170.4532 1.0167 26.8549 0.2931

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