GENERAL INFO

Title: 000006532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3574
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: -697.370387371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0122 1.0624 0.3153 2.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4296 -96.4003 -96.2599 9.0495 1.3082 -0.7589

JOB |

Energies

Energy Value Units
SCF Done: -697.370367797 Eh
Zero-point correction 0.345842 Eh
Thermal correction to Energy 0.366451 Eh
Thermal correction to Enthalpy 0.367395 Eh
Thermal correction to Gibbs Free Energy 0.294431 Eh
Sum of electronic and zero-point Energies -697.024526 Eh
Sum of electronic and thermal Energies -697.003917 Eh
Sum of electronic and thermal Enthalpies -697.002972 Eh
Sum of electronic and thermal Free Energies -697.075937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0028 -1.0483 0.4072 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2598 -96.3820 -96.4179 8.9756 -1.9213 0.9504

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