GENERAL INFO

Title: 000106607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -846.512547136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4741 0.3203 -0.2422 0.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1361 -117.5230 -107.7364 3.9892 0.4352 -3.1198

JOB |

Energies

Energy Value Units
SCF Done: -846.512487839 Eh
Zero-point correction 0.337476 Eh
Thermal correction to Energy 0.357385 Eh
Thermal correction to Enthalpy 0.358330 Eh
Thermal correction to Gibbs Free Energy 0.285270 Eh
Sum of electronic and zero-point Energies -846.175012 Eh
Sum of electronic and thermal Energies -846.155102 Eh
Sum of electronic and thermal Enthalpies -846.154158 Eh
Sum of electronic and thermal Free Energies -846.227218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4828 -0.2951 -0.2569 0.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1537 -117.8871 -107.3619 4.3536 0.5875 2.3438

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