GENERAL INFO

Title: 000220728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O
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: -929.115549407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3112 -1.9852 -1.5228 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1165 -134.1634 -140.1294 -2.7372 -0.0209 -0.9012

JOB |

Energies

Energy Value Units
SCF Done: -929.115434397 Eh
Zero-point correction 0.433838 Eh
Thermal correction to Energy 0.458522 Eh
Thermal correction to Enthalpy 0.459466 Eh
Thermal correction to Gibbs Free Energy 0.377404 Eh
Sum of electronic and zero-point Energies -928.681596 Eh
Sum of electronic and thermal Energies -928.656913 Eh
Sum of electronic and thermal Enthalpies -928.655969 Eh
Sum of electronic and thermal Free Energies -928.738030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3171 2.1960 1.1878 3.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9749 -134.7570 -139.6866 2.6046 -0.2208 -1.8877

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