GENERAL INFO

Title: 000229793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.375583229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4376 -0.2871 1.0933 1.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9263 -95.4554 -102.6669 -0.2819 -0.4620 -0.8717

JOB |

Energies

Energy Value Units
SCF Done: -697.375500813 Eh
Zero-point correction 0.346780 Eh
Thermal correction to Energy 0.366183 Eh
Thermal correction to Enthalpy 0.367127 Eh
Thermal correction to Gibbs Free Energy 0.298268 Eh
Sum of electronic and zero-point Energies -697.028721 Eh
Sum of electronic and thermal Energies -697.009318 Eh
Sum of electronic and thermal Enthalpies -697.008374 Eh
Sum of electronic and thermal Free Energies -697.077233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 0.4865 -1.0159 1.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9087 -95.5786 -102.4483 0.0288 0.5038 0.6679

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