GENERAL INFO

Title: 000109411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -622.215801703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0914 -1.3892 0.9413 1.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5430 -93.4005 -95.9282 -9.7694 3.5691 2.6631

JOB |

Energies

Energy Value Units
SCF Done: -622.215821489 Eh
Zero-point correction 0.343656 Eh
Thermal correction to Energy 0.362017 Eh
Thermal correction to Enthalpy 0.362961 Eh
Thermal correction to Gibbs Free Energy 0.297208 Eh
Sum of electronic and zero-point Energies -621.872166 Eh
Sum of electronic and thermal Energies -621.853804 Eh
Sum of electronic and thermal Enthalpies -621.852860 Eh
Sum of electronic and thermal Free Energies -621.918614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0973 1.2138 1.1587 1.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6511 -92.3625 -96.8461 -9.0384 -5.0295 -2.1204

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