GENERAL INFO

Title: 000082632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -919.513258777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 0.4983 2.1547 2.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2542 -108.9002 -117.3357 0.0093 0.0305 16.0434

JOB |

Energies

Energy Value Units
SCF Done: -919.513254947 Eh
Zero-point correction 0.307522 Eh
Thermal correction to Energy 0.329454 Eh
Thermal correction to Enthalpy 0.330398 Eh
Thermal correction to Gibbs Free Energy 0.248221 Eh
Sum of electronic and zero-point Energies -919.205733 Eh
Sum of electronic and thermal Energies -919.183801 Eh
Sum of electronic and thermal Enthalpies -919.182857 Eh
Sum of electronic and thermal Free Energies -919.265034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.6667 -2.1089 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2549 -106.4317 -119.8820 -0.0008 -0.0069 15.1605

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