GENERAL INFO

Title: 000090720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -735.444134136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3563 1.4644 -1.1861 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1533 -103.5282 -104.0370 0.2702 -1.7720 3.7926

JOB |

Energies

Energy Value Units
SCF Done: -735.444224968 Eh
Zero-point correction 0.354311 Eh
Thermal correction to Energy 0.374140 Eh
Thermal correction to Enthalpy 0.375084 Eh
Thermal correction to Gibbs Free Energy 0.305760 Eh
Sum of electronic and zero-point Energies -735.089914 Eh
Sum of electronic and thermal Energies -735.070085 Eh
Sum of electronic and thermal Enthalpies -735.069141 Eh
Sum of electronic and thermal Free Energies -735.138465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5490 1.4464 -1.1336 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5798 -103.5141 -103.4578 0.9791 -2.4960 3.5098

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