GENERAL INFO

Title: 000004668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.097379506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3218 -0.5586 -1.1810 1.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1203 -106.3742 -116.9783 5.1826 4.9266 -0.0863

JOB |

Energies

Energy Value Units
SCF Done: -777.097348442 Eh
Zero-point correction 0.427736 Eh
Thermal correction to Energy 0.450597 Eh
Thermal correction to Enthalpy 0.451541 Eh
Thermal correction to Gibbs Free Energy 0.370958 Eh
Sum of electronic and zero-point Energies -776.669612 Eh
Sum of electronic and thermal Energies -776.646751 Eh
Sum of electronic and thermal Enthalpies -776.645807 Eh
Sum of electronic and thermal Free Energies -776.726391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3651 -0.5499 -1.1719 1.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1093 -104.9541 -117.4335 3.5227 4.7960 0.1444

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