GENERAL INFO

Title: 000178259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1194.95637592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3098 -1.7562 -2.1449 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8929 -163.8230 -162.4878 2.2218 6.8910 -2.8469

JOB |

Energies

Energy Value Units
SCF Done: -1194.95638239 Eh
Zero-point correction 0.500550 Eh
Thermal correction to Energy 0.528430 Eh
Thermal correction to Enthalpy 0.529375 Eh
Thermal correction to Gibbs Free Energy 0.442148 Eh
Sum of electronic and zero-point Energies -1194.455832 Eh
Sum of electronic and thermal Energies -1194.427952 Eh
Sum of electronic and thermal Enthalpies -1194.427008 Eh
Sum of electronic and thermal Free Energies -1194.514234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2687 1.8541 2.1063 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4073 -164.1878 -162.7671 -2.1940 -6.4227 -3.0697

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