GENERAL INFO

Title: 000081768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52764
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: -770.335890462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6205 1.4296 1.2707 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5473 -80.5175 -99.4221 -1.8140 9.5753 1.5493

JOB |

Energies

Energy Value Units
SCF Done: -770.335880212 Eh
Zero-point correction 0.322802 Eh
Thermal correction to Energy 0.342960 Eh
Thermal correction to Enthalpy 0.343905 Eh
Thermal correction to Gibbs Free Energy 0.268331 Eh
Sum of electronic and zero-point Energies -770.013078 Eh
Sum of electronic and thermal Energies -769.992920 Eh
Sum of electronic and thermal Enthalpies -769.991976 Eh
Sum of electronic and thermal Free Energies -770.067549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5751 -1.5198 1.2589 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2457 -80.5006 -99.4733 -0.7869 -9.7873 -1.0303

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