GENERAL INFO

Title: 000061888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -875.888123901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4603 -1.4520 -0.8529 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3410 -85.5055 -86.9791 2.8826 -15.1701 -5.2621

JOB |

Energies

Energy Value Units
SCF Done: -875.888093457 Eh
Zero-point correction 0.223634 Eh
Thermal correction to Energy 0.241038 Eh
Thermal correction to Enthalpy 0.241982 Eh
Thermal correction to Gibbs Free Energy 0.178038 Eh
Sum of electronic and zero-point Energies -875.664459 Eh
Sum of electronic and thermal Energies -875.647056 Eh
Sum of electronic and thermal Enthalpies -875.646111 Eh
Sum of electronic and thermal Free Energies -875.710056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4569 -1.3133 1.0594 2.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1894 -84.0786 -89.6409 -6.3030 -14.9052 4.0560

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