GENERAL INFO

Title: 000028557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -921.748576192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6419 -83.6274 -109.3155 -0.0065 -0.0120 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -921.748562086 Eh
Zero-point correction 0.356222 Eh
Thermal correction to Energy 0.376926 Eh
Thermal correction to Enthalpy 0.377870 Eh
Thermal correction to Gibbs Free Energy 0.304849 Eh
Sum of electronic and zero-point Energies -921.392340 Eh
Sum of electronic and thermal Energies -921.371636 Eh
Sum of electronic and thermal Enthalpies -921.370692 Eh
Sum of electronic and thermal Free Energies -921.443713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6405 -83.6273 -109.3154 -0.0006 0.0080 -0.0272

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