GENERAL INFO

Title: 000179655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 8
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: -1068.52757547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9792 1.8711 1.0448 5.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4176 -107.2761 -120.0313 16.6236 -2.8417 3.2282

JOB |

Energies

Energy Value Units
SCF Done: -1068.52754778 Eh
Zero-point correction 0.298430 Eh
Thermal correction to Energy 0.319000 Eh
Thermal correction to Enthalpy 0.319944 Eh
Thermal correction to Gibbs Free Energy 0.247879 Eh
Sum of electronic and zero-point Energies -1068.229117 Eh
Sum of electronic and thermal Energies -1068.208548 Eh
Sum of electronic and thermal Enthalpies -1068.207604 Eh
Sum of electronic and thermal Free Energies -1068.279669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0606 1.3760 -1.3705 5.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5321 -111.1963 -116.2436 -16.0421 6.2320 -5.8981

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