GENERAL INFO

Title: 000032789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19376
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: -1194.98111212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5650 0.7858 0.2702 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7594 -156.7996 -163.7098 17.0989 34.4354 -7.7039

JOB |

Energies

Energy Value Units
SCF Done: -1194.98111154 Eh
Zero-point correction 0.502929 Eh
Thermal correction to Energy 0.528753 Eh
Thermal correction to Enthalpy 0.529697 Eh
Thermal correction to Gibbs Free Energy 0.448630 Eh
Sum of electronic and zero-point Energies -1194.478182 Eh
Sum of electronic and thermal Energies -1194.452359 Eh
Sum of electronic and thermal Enthalpies -1194.451415 Eh
Sum of electronic and thermal Free Energies -1194.532482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5563 -0.8525 0.0861 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3726 -158.8902 -162.1886 21.7854 -32.1309 8.4418

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