GENERAL INFO

Title: 000103855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -814.869552510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8783 0.6375 -1.4087 7.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3869 -116.5690 -124.6660 10.0675 -10.2332 -1.7600

JOB |

Energies

Energy Value Units
SCF Done: -814.869524903 Eh
Zero-point correction 0.416001 Eh
Thermal correction to Energy 0.438362 Eh
Thermal correction to Enthalpy 0.439306 Eh
Thermal correction to Gibbs Free Energy 0.363735 Eh
Sum of electronic and zero-point Energies -814.453524 Eh
Sum of electronic and thermal Energies -814.431163 Eh
Sum of electronic and thermal Enthalpies -814.430219 Eh
Sum of electronic and thermal Free Energies -814.505790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8714 -0.6407 -1.4386 7.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3312 -116.2514 -125.0573 10.1613 10.4349 1.3260

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