GENERAL INFO

Title: 000162708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1193.71246453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1933 -1.1450 4.5788 7.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9441 -163.8657 -163.8893 -2.4114 -12.8485 -1.8300

JOB |

Energies

Energy Value Units
SCF Done: -1193.71249882 Eh
Zero-point correction 0.479290 Eh
Thermal correction to Energy 0.505782 Eh
Thermal correction to Enthalpy 0.506726 Eh
Thermal correction to Gibbs Free Energy 0.423026 Eh
Sum of electronic and zero-point Energies -1193.233209 Eh
Sum of electronic and thermal Energies -1193.206717 Eh
Sum of electronic and thermal Enthalpies -1193.205773 Eh
Sum of electronic and thermal Free Energies -1193.289472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2222 0.8114 -4.6177 7.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0853 -164.1253 -163.2039 3.3347 12.3988 -1.6632

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