GENERAL INFO

Title: 000241247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O3
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: -1118.66195668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8736 4.5611 1.6562 4.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2704 -155.6839 -158.9450 0.2043 -1.1630 -0.3474

JOB |

Energies

Energy Value Units
SCF Done: -1118.66197598 Eh
Zero-point correction 0.470105 Eh
Thermal correction to Energy 0.497850 Eh
Thermal correction to Enthalpy 0.498794 Eh
Thermal correction to Gibbs Free Energy 0.412304 Eh
Sum of electronic and zero-point Energies -1118.191871 Eh
Sum of electronic and thermal Energies -1118.164126 Eh
Sum of electronic and thermal Enthalpies -1118.163182 Eh
Sum of electronic and thermal Free Energies -1118.249672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2650 -4.4815 1.6206 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4070 -155.7267 -159.0349 1.4287 1.2322 0.6825

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