GENERAL INFO

Title: 000162384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.596807027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3702 1.2730 1.2382 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2745 -106.5387 -105.3420 -1.1046 -1.9565 -3.9464

JOB |

Energies

Energy Value Units
SCF Done: -698.596706594 Eh
Zero-point correction 0.372500 Eh
Thermal correction to Energy 0.392544 Eh
Thermal correction to Enthalpy 0.393489 Eh
Thermal correction to Gibbs Free Energy 0.319669 Eh
Sum of electronic and zero-point Energies -698.224207 Eh
Sum of electronic and thermal Energies -698.204162 Eh
Sum of electronic and thermal Enthalpies -698.203218 Eh
Sum of electronic and thermal Free Energies -698.277038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3418 -1.3585 -1.1773 2.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2243 -107.0551 -104.6863 1.4526 2.2361 -3.7633

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