GENERAL INFO

Title: 000251404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155088
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: -1082.99318794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3691 -2.9816 -4.0441 6.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8821 -150.4304 -152.2851 -1.3034 12.0976 -1.3960

JOB |

Energies

Energy Value Units
SCF Done: -1082.99318421 Eh
Zero-point correction 0.520325 Eh
Thermal correction to Energy 0.543759 Eh
Thermal correction to Enthalpy 0.544703 Eh
Thermal correction to Gibbs Free Energy 0.470127 Eh
Sum of electronic and zero-point Energies -1082.472859 Eh
Sum of electronic and thermal Energies -1082.449426 Eh
Sum of electronic and thermal Enthalpies -1082.448481 Eh
Sum of electronic and thermal Free Energies -1082.523057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3516 -3.0621 -3.9981 6.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2062 -150.5702 -152.3243 -0.8040 12.5454 -1.4907

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