GENERAL INFO

Title: 000250160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O3
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: -1082.96535086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5020 -1.2851 -0.5837 3.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8599 -158.0806 -155.3069 -8.0162 6.6907 -3.0777

JOB |

Energies

Energy Value Units
SCF Done: -1082.96537644 Eh
Zero-point correction 0.510905 Eh
Thermal correction to Energy 0.539884 Eh
Thermal correction to Enthalpy 0.540828 Eh
Thermal correction to Gibbs Free Energy 0.446164 Eh
Sum of electronic and zero-point Energies -1082.454472 Eh
Sum of electronic and thermal Energies -1082.425492 Eh
Sum of electronic and thermal Enthalpies -1082.424548 Eh
Sum of electronic and thermal Free Energies -1082.519212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5275 1.1867 0.6376 3.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0264 -158.5773 -154.3946 9.8347 -8.3787 -3.6330

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