GENERAL INFO

Title: 000002192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -887.670264681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5386 2.3539 0.2229 5.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1188 -119.8053 -126.7962 -9.6922 17.3079 3.3612

JOB |

Energies

Energy Value Units
SCF Done: -887.670244733 Eh
Zero-point correction 0.383744 Eh
Thermal correction to Energy 0.402555 Eh
Thermal correction to Enthalpy 0.403499 Eh
Thermal correction to Gibbs Free Energy 0.337973 Eh
Sum of electronic and zero-point Energies -887.286501 Eh
Sum of electronic and thermal Energies -887.267690 Eh
Sum of electronic and thermal Enthalpies -887.266746 Eh
Sum of electronic and thermal Free Energies -887.332272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5347 2.3582 0.2525 5.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7103 -119.8217 -126.9433 -9.4682 17.5262 3.4042

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