GENERAL INFO

Title: 000088442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56503
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: -770.409398069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.5899 0.0010 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3562 -93.5075 -101.9939 0.0044 12.6270 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -770.409400465 Eh
Zero-point correction 0.321959 Eh
Thermal correction to Energy 0.342188 Eh
Thermal correction to Enthalpy 0.343132 Eh
Thermal correction to Gibbs Free Energy 0.270997 Eh
Sum of electronic and zero-point Energies -770.087441 Eh
Sum of electronic and thermal Energies -770.067213 Eh
Sum of electronic and thermal Enthalpies -770.066268 Eh
Sum of electronic and thermal Free Energies -770.138404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.5899 -0.0013 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0302 -93.6933 -102.3197 -0.0073 -12.6534 0.0001

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