GENERAL INFO

Title: 000221038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O2
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: -1007.79302139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4190 -1.5997 -0.3797 1.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0521 -150.9781 -148.1651 -4.2995 3.1063 -1.7320

JOB |

Energies

Energy Value Units
SCF Done: -1007.79315730 Eh
Zero-point correction 0.504120 Eh
Thermal correction to Energy 0.531647 Eh
Thermal correction to Enthalpy 0.532592 Eh
Thermal correction to Gibbs Free Energy 0.448446 Eh
Sum of electronic and zero-point Energies -1007.289037 Eh
Sum of electronic and thermal Energies -1007.261510 Eh
Sum of electronic and thermal Enthalpies -1007.260566 Eh
Sum of electronic and thermal Free Energies -1007.344711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3029 1.6152 0.4232 1.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7543 -150.0545 -148.2156 5.8901 -2.8818 -2.0430

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