GENERAL INFO

Title: 000040973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 1
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: -930.174835112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9467 -0.0945 -0.7053 1.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3245 -137.1612 -134.7182 2.3786 -2.9011 -1.3014

JOB |

Energies

Energy Value Units
SCF Done: -930.174809880 Eh
Zero-point correction 0.461717 Eh
Thermal correction to Energy 0.483698 Eh
Thermal correction to Enthalpy 0.484642 Eh
Thermal correction to Gibbs Free Energy 0.413426 Eh
Sum of electronic and zero-point Energies -929.713093 Eh
Sum of electronic and thermal Energies -929.691112 Eh
Sum of electronic and thermal Enthalpies -929.690168 Eh
Sum of electronic and thermal Free Energies -929.761384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9637 -0.1042 0.6800 1.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4805 -137.1533 -134.5166 -2.2932 -2.5241 1.3383

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