GENERAL INFO

Title: 000124790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 3
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: -1080.54942422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1933 2.4461 -0.8496 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2189 -149.6018 -152.4005 13.6074 26.5002 -0.6143

JOB |

Energies

Energy Value Units
SCF Done: -1080.54936922 Eh
Zero-point correction 0.471513 Eh
Thermal correction to Energy 0.495449 Eh
Thermal correction to Enthalpy 0.496393 Eh
Thermal correction to Gibbs Free Energy 0.418186 Eh
Sum of electronic and zero-point Energies -1080.077856 Eh
Sum of electronic and thermal Energies -1080.053920 Eh
Sum of electronic and thermal Enthalpies -1080.052976 Eh
Sum of electronic and thermal Free Energies -1080.131183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2235 2.4290 -0.8901 2.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9161 -149.9831 -152.3455 14.7865 26.2855 -0.9902

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