GENERAL INFO

Title: 000220287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.410363998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8067 -2.1777 0.3898 2.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5109 -97.4857 -98.8965 -2.1717 -3.8394 0.1634

JOB |

Energies

Energy Value Units
SCF Done: -770.410400371 Eh
Zero-point correction 0.322853 Eh
Thermal correction to Energy 0.342817 Eh
Thermal correction to Enthalpy 0.343761 Eh
Thermal correction to Gibbs Free Energy 0.274884 Eh
Sum of electronic and zero-point Energies -770.087547 Eh
Sum of electronic and thermal Energies -770.067584 Eh
Sum of electronic and thermal Enthalpies -770.066639 Eh
Sum of electronic and thermal Free Energies -770.135517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0412 -1.1405 -0.2787 2.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8553 -94.9658 -98.3599 1.0322 -2.8266 -3.0410

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