GENERAL INFO

Title: 000102894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.814174798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2600 0.6836 1.3211 1.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1651 -96.9911 -107.3617 -2.0614 -6.3129 -1.0874

JOB |

Energies

Energy Value Units
SCF Done: -699.814181666 Eh
Zero-point correction 0.394448 Eh
Thermal correction to Energy 0.415712 Eh
Thermal correction to Enthalpy 0.416656 Eh
Thermal correction to Gibbs Free Energy 0.339474 Eh
Sum of electronic and zero-point Energies -699.419733 Eh
Sum of electronic and thermal Energies -699.398469 Eh
Sum of electronic and thermal Enthalpies -699.397525 Eh
Sum of electronic and thermal Free Energies -699.474708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2520 -0.5882 -1.3678 1.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1376 -96.9031 -107.5675 1.6772 6.5386 -0.3793

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