GENERAL INFO

Title: 000078481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -804.079802403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6468 -2.0650 -1.9333 4.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5803 -104.4989 -83.3573 -1.0366 -10.1217 -0.8133

JOB |

Energies

Energy Value Units
SCF Done: -804.079696583 Eh
Zero-point correction 0.276129 Eh
Thermal correction to Energy 0.291495 Eh
Thermal correction to Enthalpy 0.292439 Eh
Thermal correction to Gibbs Free Energy 0.235448 Eh
Sum of electronic and zero-point Energies -803.803567 Eh
Sum of electronic and thermal Energies -803.788202 Eh
Sum of electronic and thermal Enthalpies -803.787257 Eh
Sum of electronic and thermal Free Energies -803.844249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2378 -2.5299 -2.1006 4.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6282 -103.7489 -87.0094 -2.6779 -11.3341 2.4002

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