GENERAL INFO

Title: 000178911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -840.969713497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3146 1.5343 2.5226 5.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4521 -89.5060 -92.6467 4.8879 -5.9952 -0.7755

JOB |

Energies

Energy Value Units
SCF Done: -840.969670609 Eh
Zero-point correction 0.255886 Eh
Thermal correction to Energy 0.271630 Eh
Thermal correction to Enthalpy 0.272574 Eh
Thermal correction to Gibbs Free Energy 0.212997 Eh
Sum of electronic and zero-point Energies -840.713784 Eh
Sum of electronic and thermal Energies -840.698041 Eh
Sum of electronic and thermal Enthalpies -840.697097 Eh
Sum of electronic and thermal Free Energies -840.756674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2338 1.5162 -2.6665 5.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9324 -89.6958 -92.5981 -5.5219 -5.3873 0.6349

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