GENERAL INFO

Title: 000124033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.250564223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3063 -0.0203 -0.4056 2.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9477 -101.2916 -96.5295 0.0917 2.8793 -0.5362

JOB |

Energies

Energy Value Units
SCF Done: -734.250569954 Eh
Zero-point correction 0.336390 Eh
Thermal correction to Energy 0.353484 Eh
Thermal correction to Enthalpy 0.354429 Eh
Thermal correction to Gibbs Free Energy 0.292085 Eh
Sum of electronic and zero-point Energies -733.914180 Eh
Sum of electronic and thermal Energies -733.897086 Eh
Sum of electronic and thermal Enthalpies -733.896141 Eh
Sum of electronic and thermal Free Energies -733.958485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2594 -0.4510 -0.4206 2.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5215 -101.9007 -96.5846 2.8261 3.1200 -0.1789

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