GENERAL INFO

Title: 000130532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75628
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: -770.384181076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9095 -4.3228 -2.8936 5.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4405 -106.3789 -96.9148 -5.6744 -10.1721 3.3168

JOB |

Energies

Energy Value Units
SCF Done: -770.384185139 Eh
Zero-point correction 0.326642 Eh
Thermal correction to Energy 0.345149 Eh
Thermal correction to Enthalpy 0.346093 Eh
Thermal correction to Gibbs Free Energy 0.278210 Eh
Sum of electronic and zero-point Energies -770.057543 Eh
Sum of electronic and thermal Energies -770.039036 Eh
Sum of electronic and thermal Enthalpies -770.038092 Eh
Sum of electronic and thermal Free Energies -770.105975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8900 4.3586 2.8524 5.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9974 -106.7129 -96.8075 6.5267 10.4995 3.3275

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