GENERAL INFO

Title: 000117164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89733
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: -697.381639439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9216 -3.3485 -1.8131 3.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8103 -100.9680 -98.6371 9.6600 -1.0468 2.0265

JOB |

Energies

Energy Value Units
SCF Done: -697.381625388 Eh
Zero-point correction 0.345829 Eh
Thermal correction to Energy 0.366698 Eh
Thermal correction to Enthalpy 0.367642 Eh
Thermal correction to Gibbs Free Energy 0.294503 Eh
Sum of electronic and zero-point Energies -697.035797 Eh
Sum of electronic and thermal Energies -697.014927 Eh
Sum of electronic and thermal Enthalpies -697.013983 Eh
Sum of electronic and thermal Free Energies -697.087122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8192 3.1391 -2.1967 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9395 -102.2807 -98.3349 9.3373 -0.0436 -1.6121

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