GENERAL INFO

Title: 000103490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83683
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: -622.216176261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2059 -1.0817 0.9593 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2034 -92.9227 -92.1425 -5.7937 4.4296 1.0158

JOB |

Energies

Energy Value Units
SCF Done: -622.216173349 Eh
Zero-point correction 0.351141 Eh
Thermal correction to Energy 0.366467 Eh
Thermal correction to Enthalpy 0.367411 Eh
Thermal correction to Gibbs Free Energy 0.309039 Eh
Sum of electronic and zero-point Energies -621.865032 Eh
Sum of electronic and thermal Energies -621.849707 Eh
Sum of electronic and thermal Enthalpies -621.848763 Eh
Sum of electronic and thermal Free Energies -621.907135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2162 1.0752 -0.9423 2.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5031 -92.8834 -92.0844 5.8390 -4.3580 0.9639

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