GENERAL INFO

Title: 000158569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97015
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: -770.372720945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4151 -0.1332 -1.0968 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6067 -91.5309 -103.6592 3.4637 -3.2425 -5.6643

JOB |

Energies

Energy Value Units
SCF Done: -770.372726115 Eh
Zero-point correction 0.329333 Eh
Thermal correction to Energy 0.346317 Eh
Thermal correction to Enthalpy 0.347261 Eh
Thermal correction to Gibbs Free Energy 0.285213 Eh
Sum of electronic and zero-point Energies -770.043393 Eh
Sum of electronic and thermal Energies -770.026409 Eh
Sum of electronic and thermal Enthalpies -770.025465 Eh
Sum of electronic and thermal Free Energies -770.087513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4052 -0.1097 1.1298 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4457 -91.4138 -103.8407 -3.4968 -3.2192 5.5003

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