GENERAL INFO

Title: 000170769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102231
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: -697.403801240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0688 1.5250 -1.2519 2.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1574 -101.8693 -100.7158 4.7496 -4.7103 1.6936

JOB |

Energies

Energy Value Units
SCF Done: -697.403720843 Eh
Zero-point correction 0.350608 Eh
Thermal correction to Energy 0.368904 Eh
Thermal correction to Enthalpy 0.369848 Eh
Thermal correction to Gibbs Free Energy 0.304089 Eh
Sum of electronic and zero-point Energies -697.053113 Eh
Sum of electronic and thermal Energies -697.034817 Eh
Sum of electronic and thermal Enthalpies -697.033873 Eh
Sum of electronic and thermal Free Energies -697.099632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0108 1.7743 0.9297 2.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9687 -102.8015 -100.2967 -5.4540 -3.6990 -1.6099

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