GENERAL INFO

Title: 000106835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.318206374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2822 0.0407 1.5740 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1064 -96.4820 -98.5436 0.2176 -6.1017 0.7019

JOB |

Energies

Energy Value Units
SCF Done: -660.318114994 Eh
Zero-point correction 0.357064 Eh
Thermal correction to Energy 0.372394 Eh
Thermal correction to Enthalpy 0.373338 Eh
Thermal correction to Gibbs Free Energy 0.317184 Eh
Sum of electronic and zero-point Energies -659.961051 Eh
Sum of electronic and thermal Energies -659.945721 Eh
Sum of electronic and thermal Enthalpies -659.944777 Eh
Sum of electronic and thermal Free Energies -660.000931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2896 0.1885 1.5473 3.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3101 -96.6060 -98.4377 1.4904 5.9553 -1.1302

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