GENERAL INFO

Title: 000183219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -923.707483343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2762 -1.3663 3.0817 4.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5742 -119.4365 -118.4421 -7.3294 -7.6304 -0.9595

JOB |

Energies

Energy Value Units
SCF Done: -923.707553763 Eh
Zero-point correction 0.369473 Eh
Thermal correction to Energy 0.390564 Eh
Thermal correction to Enthalpy 0.391508 Eh
Thermal correction to Gibbs Free Energy 0.320770 Eh
Sum of electronic and zero-point Energies -923.338081 Eh
Sum of electronic and thermal Energies -923.316990 Eh
Sum of electronic and thermal Enthalpies -923.316046 Eh
Sum of electronic and thermal Free Energies -923.386784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3806 1.8650 -2.6811 4.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4610 -119.6264 -121.4837 4.7508 10.3615 -2.6384

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