GENERAL INFO

Title: 000259885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34O3
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: -1121.00708815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6426 0.0782 1.2801 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0028 -160.1235 -156.7039 21.8455 15.0377 4.9985

JOB |

Energies

Energy Value Units
SCF Done: -1121.00712416 Eh
Zero-point correction 0.522885 Eh
Thermal correction to Energy 0.549151 Eh
Thermal correction to Enthalpy 0.550095 Eh
Thermal correction to Gibbs Free Energy 0.466918 Eh
Sum of electronic and zero-point Energies -1120.484239 Eh
Sum of electronic and thermal Energies -1120.457973 Eh
Sum of electronic and thermal Enthalpies -1120.457029 Eh
Sum of electronic and thermal Free Energies -1120.540206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -0.0346 -1.2875 1.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7024 -160.2601 -156.6325 -21.3482 -15.5871 4.7790

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