GENERAL INFO

Title: 000107499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84991
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: -887.643620582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6664 -0.9780 0.7075 6.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2393 -120.2232 -125.2938 -6.9750 -14.9426 0.4260

JOB |

Energies

Energy Value Units
SCF Done: -887.643623603 Eh
Zero-point correction 0.383763 Eh
Thermal correction to Energy 0.402643 Eh
Thermal correction to Enthalpy 0.403588 Eh
Thermal correction to Gibbs Free Energy 0.338728 Eh
Sum of electronic and zero-point Energies -887.259860 Eh
Sum of electronic and thermal Energies -887.240980 Eh
Sum of electronic and thermal Enthalpies -887.240036 Eh
Sum of electronic and thermal Free Energies -887.304895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6657 0.9658 0.7305 6.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0696 -120.1869 -125.4354 -7.1126 15.3298 -0.3737

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