GENERAL INFO

Title: 000010505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7555
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: -1194.96023963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5451 -3.1918 2.3425 6.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5570 -173.0875 -156.2674 -24.8952 -10.6330 0.2494

JOB |

Energies

Energy Value Units
SCF Done: -1194.96025328 Eh
Zero-point correction 0.505177 Eh
Thermal correction to Energy 0.530477 Eh
Thermal correction to Enthalpy 0.531422 Eh
Thermal correction to Gibbs Free Energy 0.452067 Eh
Sum of electronic and zero-point Energies -1194.455076 Eh
Sum of electronic and thermal Energies -1194.429776 Eh
Sum of electronic and thermal Enthalpies -1194.428832 Eh
Sum of electronic and thermal Free Energies -1194.508186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4717 3.1197 2.5692 6.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5813 -173.6953 -156.4056 -26.3476 7.9574 -1.5431

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