GENERAL INFO

Title: 000215348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34O2
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: -1045.88045638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2682 1.0264 0.0498 1.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9047 -141.5403 -153.0969 -7.0305 1.5972 2.2791

JOB |

Energies

Energy Value Units
SCF Done: -1045.88045218 Eh
Zero-point correction 0.512786 Eh
Thermal correction to Energy 0.540488 Eh
Thermal correction to Enthalpy 0.541432 Eh
Thermal correction to Gibbs Free Energy 0.453432 Eh
Sum of electronic and zero-point Energies -1045.367666 Eh
Sum of electronic and thermal Energies -1045.339964 Eh
Sum of electronic and thermal Enthalpies -1045.339020 Eh
Sum of electronic and thermal Free Energies -1045.427020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2864 -1.0192 -0.0865 1.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0451 -141.3663 -152.9333 6.8302 -1.3255 2.7384

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