GENERAL INFO

Title: 000068890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43039
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: -698.622102542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6563 1.6165 -0.6018 1.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4546 -106.6190 -100.6433 5.3478 -1.1341 3.1240

JOB |

Energies

Energy Value Units
SCF Done: -698.622099593 Eh
Zero-point correction 0.374451 Eh
Thermal correction to Energy 0.393103 Eh
Thermal correction to Enthalpy 0.394047 Eh
Thermal correction to Gibbs Free Energy 0.326512 Eh
Sum of electronic and zero-point Energies -698.247648 Eh
Sum of electronic and thermal Energies -698.228997 Eh
Sum of electronic and thermal Enthalpies -698.228053 Eh
Sum of electronic and thermal Free Energies -698.295587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6254 -1.6581 0.5151 1.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3180 -107.1527 -100.3334 -5.3094 0.8345 2.8098

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