GENERAL INFO

Title: 000069660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49784
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: -770.417646244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0255 -0.2318 -0.2353 1.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7638 -109.9030 -95.1233 15.8948 -0.1338 0.0835

JOB |

Energies

Energy Value Units
SCF Done: -770.417636787 Eh
Zero-point correction 0.324557 Eh
Thermal correction to Energy 0.344605 Eh
Thermal correction to Enthalpy 0.345549 Eh
Thermal correction to Gibbs Free Energy 0.270576 Eh
Sum of electronic and zero-point Energies -770.093080 Eh
Sum of electronic and thermal Energies -770.073032 Eh
Sum of electronic and thermal Enthalpies -770.072088 Eh
Sum of electronic and thermal Free Energies -770.147061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0269 -0.2291 0.2316 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6997 -110.0416 -95.1159 -15.7636 -0.2661 -0.1722

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