GENERAL INFO

Title: 000088614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -770.388664498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 -0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2035 -109.0044 -94.8203 -3.1165 0.0006 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -770.388663169 Eh
Zero-point correction 0.323829 Eh
Thermal correction to Energy 0.343281 Eh
Thermal correction to Enthalpy 0.344226 Eh
Thermal correction to Gibbs Free Energy 0.272780 Eh
Sum of electronic and zero-point Energies -770.064834 Eh
Sum of electronic and thermal Energies -770.045382 Eh
Sum of electronic and thermal Enthalpies -770.044438 Eh
Sum of electronic and thermal Free Energies -770.115883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1840 -109.0240 -94.8202 2.9955 0.0006 -0.0023

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