GENERAL INFO

Title: 000109005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85621
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: -622.229338339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 1.4366 2.1559 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4922 -93.9829 -96.3532 3.8952 1.8687 -3.9225

JOB |

Energies

Energy Value Units
SCF Done: -622.229277210 Eh
Zero-point correction 0.348519 Eh
Thermal correction to Energy 0.364327 Eh
Thermal correction to Enthalpy 0.365271 Eh
Thermal correction to Gibbs Free Energy 0.305330 Eh
Sum of electronic and zero-point Energies -621.880758 Eh
Sum of electronic and thermal Energies -621.864951 Eh
Sum of electronic and thermal Enthalpies -621.864006 Eh
Sum of electronic and thermal Free Energies -621.923947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5403 1.4319 2.1102 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2226 -95.2168 -96.2272 3.0367 1.1478 -4.0963

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