GENERAL INFO

Title: 000070931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -922.934441511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -1.0002 0.0000 1.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1131 -89.8559 -106.4280 0.0129 7.0643 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -922.934505783 Eh
Zero-point correction 0.375237 Eh
Thermal correction to Energy 0.398634 Eh
Thermal correction to Enthalpy 0.399578 Eh
Thermal correction to Gibbs Free Energy 0.317944 Eh
Sum of electronic and zero-point Energies -922.559269 Eh
Sum of electronic and thermal Energies -922.535872 Eh
Sum of electronic and thermal Enthalpies -922.534928 Eh
Sum of electronic and thermal Free Energies -922.616562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0000 -0.0006 0.0001 1.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7376 -106.2004 -107.3396 -0.0030 0.0004 7.0489

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