GENERAL INFO

Title: 000245871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152147
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: -1121.02484778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2622 -1.8682 0.7354 2.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3406 -159.0037 -158.6147 24.6212 4.2761 5.2073

JOB |

Energies

Energy Value Units
SCF Done: -1121.02468677 Eh
Zero-point correction 0.521795 Eh
Thermal correction to Energy 0.548040 Eh
Thermal correction to Enthalpy 0.548984 Eh
Thermal correction to Gibbs Free Energy 0.466374 Eh
Sum of electronic and zero-point Energies -1120.502891 Eh
Sum of electronic and thermal Energies -1120.476647 Eh
Sum of electronic and thermal Enthalpies -1120.475703 Eh
Sum of electronic and thermal Free Energies -1120.558313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2628 -1.9263 -0.5643 2.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1366 -160.0392 -157.7826 -23.8008 6.4636 -4.7707

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