GENERAL INFO

Title: 000111443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88471
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: -770.416306639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4795 0.6218 2.1409 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9410 -104.2742 -99.0286 -5.0025 -3.2196 -5.4125

JOB |

Energies

Energy Value Units
SCF Done: -770.416289313 Eh
Zero-point correction 0.323763 Eh
Thermal correction to Energy 0.343085 Eh
Thermal correction to Enthalpy 0.344029 Eh
Thermal correction to Gibbs Free Energy 0.271502 Eh
Sum of electronic and zero-point Energies -770.092526 Eh
Sum of electronic and thermal Energies -770.073205 Eh
Sum of electronic and thermal Enthalpies -770.072261 Eh
Sum of electronic and thermal Free Energies -770.144788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4670 -0.6566 2.1333 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4278 -103.6272 -99.1929 -5.5508 3.6606 5.2384

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