GENERAL INFO

Title: 000222865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2
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: -890.082742569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9675 -1.6749 -2.6458 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9167 -125.4777 -127.1790 13.8833 -4.4659 -2.3934

JOB |

Energies

Energy Value Units
SCF Done: -890.082757118 Eh
Zero-point correction 0.429867 Eh
Thermal correction to Energy 0.449371 Eh
Thermal correction to Enthalpy 0.450315 Eh
Thermal correction to Gibbs Free Energy 0.383855 Eh
Sum of electronic and zero-point Energies -889.652890 Eh
Sum of electronic and thermal Energies -889.633386 Eh
Sum of electronic and thermal Enthalpies -889.632442 Eh
Sum of electronic and thermal Free Energies -889.698902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9779 1.6796 2.6389 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8214 -125.5775 -127.2664 -14.0647 4.4480 -2.4290

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