GENERAL INFO

Title: 000160680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 4
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: -926.197927706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0001 0.1350 0.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9168 -134.6612 -121.7268 -1.4783 -0.0028 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -926.197927518 Eh
Zero-point correction 0.412376 Eh
Thermal correction to Energy 0.437458 Eh
Thermal correction to Enthalpy 0.438402 Eh
Thermal correction to Gibbs Free Energy 0.352867 Eh
Sum of electronic and zero-point Energies -925.785551 Eh
Sum of electronic and thermal Energies -925.760470 Eh
Sum of electronic and thermal Enthalpies -925.759526 Eh
Sum of electronic and thermal Free Energies -925.845061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 -0.1350 0.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9103 -134.6679 -121.7135 1.3688 0.0023 -0.0033

Report data Creative Commons License
This HTML file Creative Commons License