GENERAL INFO

Title: 000140270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 6
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: -919.456959430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1326 4.7522 -1.0419 4.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9704 -117.0994 -107.0033 -2.6836 1.5215 8.1609

JOB |

Energies

Energy Value Units
SCF Done: -919.456876439 Eh
Zero-point correction 0.311123 Eh
Thermal correction to Energy 0.329906 Eh
Thermal correction to Enthalpy 0.330850 Eh
Thermal correction to Gibbs Free Energy 0.264745 Eh
Sum of electronic and zero-point Energies -919.145754 Eh
Sum of electronic and thermal Energies -919.126971 Eh
Sum of electronic and thermal Enthalpies -919.126027 Eh
Sum of electronic and thermal Free Energies -919.192131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 -4.6816 -1.3304 4.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8231 -116.0112 -108.1305 -1.8890 -1.4383 -8.9156

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