GENERAL INFO

Title: 000074914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41782
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: -770.386926769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -0.8756 0.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8494 -108.6925 -97.0464 1.1532 0.0029 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -770.386934678 Eh
Zero-point correction 0.323674 Eh
Thermal correction to Energy 0.343795 Eh
Thermal correction to Enthalpy 0.344739 Eh
Thermal correction to Gibbs Free Energy 0.271574 Eh
Sum of electronic and zero-point Energies -770.063260 Eh
Sum of electronic and thermal Energies -770.043140 Eh
Sum of electronic and thermal Enthalpies -770.042195 Eh
Sum of electronic and thermal Free Energies -770.115361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0079 0.8756 0.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8868 -108.6541 -96.9291 -1.6814 -0.0119 -0.0936

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