GENERAL INFO

Title: 000193713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115835
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: -804.037591967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3185 3.1229 -0.5689 3.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7934 -76.0818 -102.4242 -3.5837 -9.8697 1.0056

JOB |

Energies

Energy Value Units
SCF Done: -804.037545171 Eh
Zero-point correction 0.269647 Eh
Thermal correction to Energy 0.288130 Eh
Thermal correction to Enthalpy 0.289074 Eh
Thermal correction to Gibbs Free Energy 0.221792 Eh
Sum of electronic and zero-point Energies -803.767899 Eh
Sum of electronic and thermal Energies -803.749415 Eh
Sum of electronic and thermal Enthalpies -803.748471 Eh
Sum of electronic and thermal Free Energies -803.815753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8950 2.4728 0.9765 3.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9277 -75.0220 -102.8086 2.1064 -9.0249 1.4203

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