GENERAL INFO

Title: 000127659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.717330797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6668 -1.6276 0.1222 6.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7906 -121.6769 -128.6743 4.6336 -11.4460 4.8330

JOB |

Energies

Energy Value Units
SCF Done: -924.717388813 Eh
Zero-point correction 0.383486 Eh
Thermal correction to Energy 0.402040 Eh
Thermal correction to Enthalpy 0.402984 Eh
Thermal correction to Gibbs Free Energy 0.338144 Eh
Sum of electronic and zero-point Energies -924.333903 Eh
Sum of electronic and thermal Energies -924.315349 Eh
Sum of electronic and thermal Enthalpies -924.314405 Eh
Sum of electronic and thermal Free Energies -924.379245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6725 1.5993 -0.1793 6.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7854 -121.5214 -128.7275 -4.4472 11.2777 4.7565

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