GENERAL INFO

Title: 000237213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144688
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: -770.390464891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 0.6220 1.2785 1.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6935 -98.3118 -97.0630 0.9123 6.0606 -3.2705

JOB |

Energies

Energy Value Units
SCF Done: -770.390435244 Eh
Zero-point correction 0.324700 Eh
Thermal correction to Energy 0.343951 Eh
Thermal correction to Enthalpy 0.344895 Eh
Thermal correction to Gibbs Free Energy 0.272472 Eh
Sum of electronic and zero-point Energies -770.065735 Eh
Sum of electronic and thermal Energies -770.046485 Eh
Sum of electronic and thermal Enthalpies -770.045540 Eh
Sum of electronic and thermal Free Energies -770.117964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2332 -0.4827 1.3472 1.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0522 -97.5529 -97.4906 0.2373 -6.1397 3.1487

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