GENERAL INFO

Title: 000195135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -953.181287905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7686 -3.2871 1.1372 3.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9623 -114.6773 -99.6950 2.2335 -4.1170 0.8097

JOB |

Energies

Energy Value Units
SCF Done: -953.181292170 Eh
Zero-point correction 0.256539 Eh
Thermal correction to Energy 0.275664 Eh
Thermal correction to Enthalpy 0.276608 Eh
Thermal correction to Gibbs Free Energy 0.207257 Eh
Sum of electronic and zero-point Energies -952.924754 Eh
Sum of electronic and thermal Energies -952.905628 Eh
Sum of electronic and thermal Enthalpies -952.904684 Eh
Sum of electronic and thermal Free Energies -952.974035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7655 -3.3549 0.9213 3.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0017 -114.9649 -99.4451 2.2344 -3.5656 -0.1134

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