GENERAL INFO

Title: 000245380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O7
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: -995.811530716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 2.6515 0.1646 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1708 -109.8907 -106.2924 0.0246 0.0186 -0.2098

JOB |

Energies

Energy Value Units
SCF Done: -995.811516489 Eh
Zero-point correction 0.337246 Eh
Thermal correction to Energy 0.358475 Eh
Thermal correction to Enthalpy 0.359419 Eh
Thermal correction to Gibbs Free Energy 0.284527 Eh
Sum of electronic and zero-point Energies -995.474270 Eh
Sum of electronic and thermal Energies -995.453042 Eh
Sum of electronic and thermal Enthalpies -995.452097 Eh
Sum of electronic and thermal Free Energies -995.526990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6568 0.0147 0.0027 2.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2903 -116.1669 -106.2832 0.0849 0.0434 -0.1728

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