GENERAL INFO

Title: 000108256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 2
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: -892.367053533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2345 0.5350 0.6074 0.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0474 -122.0584 -125.9876 1.5801 -5.5866 -2.4098

JOB |

Energies

Energy Value Units
SCF Done: -892.367037699 Eh
Zero-point correction 0.468194 Eh
Thermal correction to Energy 0.493387 Eh
Thermal correction to Enthalpy 0.494331 Eh
Thermal correction to Gibbs Free Energy 0.406993 Eh
Sum of electronic and zero-point Energies -891.898844 Eh
Sum of electronic and thermal Energies -891.873651 Eh
Sum of electronic and thermal Enthalpies -891.872707 Eh
Sum of electronic and thermal Free Energies -891.960044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2470 0.5176 0.6173 0.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9619 -122.0674 -126.0250 1.9020 -5.4820 -2.2514

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