GENERAL INFO

Title: 000196576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 7
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: -955.368753993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8912 0.6845 1.5059 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8920 -110.7030 -111.1499 5.3181 2.5290 7.4694

JOB |

Energies

Energy Value Units
SCF Done: -955.368692461 Eh
Zero-point correction 0.284493 Eh
Thermal correction to Energy 0.305889 Eh
Thermal correction to Enthalpy 0.306833 Eh
Thermal correction to Gibbs Free Energy 0.230758 Eh
Sum of electronic and zero-point Energies -955.084199 Eh
Sum of electronic and thermal Energies -955.062803 Eh
Sum of electronic and thermal Enthalpies -955.061859 Eh
Sum of electronic and thermal Free Energies -955.137934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7804 -1.2214 -1.3679 3.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5241 -107.0045 -113.2190 -7.4581 -0.6324 7.2832

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