GENERAL INFO

Title: 000016301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10847
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: -770.411979190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0088 -0.4482 0.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6795 -109.5314 -94.8040 -12.9095 -0.1893 -0.3036

JOB |

Energies

Energy Value Units
SCF Done: -770.411978172 Eh
Zero-point correction 0.324240 Eh
Thermal correction to Energy 0.344535 Eh
Thermal correction to Enthalpy 0.345479 Eh
Thermal correction to Gibbs Free Energy 0.270565 Eh
Sum of electronic and zero-point Energies -770.087738 Eh
Sum of electronic and thermal Energies -770.067444 Eh
Sum of electronic and thermal Enthalpies -770.066499 Eh
Sum of electronic and thermal Free Energies -770.141413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0010 0.4483 0.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4950 -109.7219 -94.7765 12.6144 0.0166 -0.0260

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