GENERAL INFO

Title: 000244340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149302
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: -770.390792031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5834 -1.7885 0.0041 3.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1956 -99.5432 -99.1644 -7.2598 0.0820 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -770.390794266 Eh
Zero-point correction 0.324588 Eh
Thermal correction to Energy 0.343418 Eh
Thermal correction to Enthalpy 0.344362 Eh
Thermal correction to Gibbs Free Energy 0.276445 Eh
Sum of electronic and zero-point Energies -770.066206 Eh
Sum of electronic and thermal Energies -770.047377 Eh
Sum of electronic and thermal Enthalpies -770.046432 Eh
Sum of electronic and thermal Free Energies -770.114350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5656 -1.8141 0.0039 3.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0596 -99.8206 -99.1644 -7.1644 0.0149 0.0259

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