GENERAL INFO

Title: 000162248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -697.388655115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6421 0.5106 1.1535 2.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1655 -95.1936 -96.1472 -0.6585 -7.0918 -2.8596

JOB |

Energies

Energy Value Units
SCF Done: -697.388614708 Eh
Zero-point correction 0.349997 Eh
Thermal correction to Energy 0.368663 Eh
Thermal correction to Enthalpy 0.369607 Eh
Thermal correction to Gibbs Free Energy 0.303077 Eh
Sum of electronic and zero-point Energies -697.038618 Eh
Sum of electronic and thermal Energies -697.019952 Eh
Sum of electronic and thermal Enthalpies -697.019008 Eh
Sum of electronic and thermal Free Energies -697.085538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5913 0.6038 -1.1796 2.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8859 -95.3777 -96.4537 1.2886 -7.3156 3.2263

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