GENERAL INFO

Title: 000228443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O6
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: -918.307994721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5701 -4.6218 1.4924 6.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2632 -109.7935 -105.7320 -11.5501 -6.7804 10.5429

JOB |

Energies

Energy Value Units
SCF Done: -918.308041398 Eh
Zero-point correction 0.287684 Eh
Thermal correction to Energy 0.308080 Eh
Thermal correction to Enthalpy 0.309024 Eh
Thermal correction to Gibbs Free Energy 0.237071 Eh
Sum of electronic and zero-point Energies -918.020357 Eh
Sum of electronic and thermal Energies -917.999962 Eh
Sum of electronic and thermal Enthalpies -917.999017 Eh
Sum of electronic and thermal Free Energies -918.070970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9611 -4.3833 0.8070 6.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9109 -109.3197 -107.1340 -12.8881 -6.0583 10.0029

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