GENERAL INFO

Title: 000245379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152515
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: -995.823491929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9490 -3.1413 0.1293 3.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5715 -103.3107 -114.0260 3.5546 -7.5062 2.7102

JOB |

Energies

Energy Value Units
SCF Done: -995.823478692 Eh
Zero-point correction 0.336856 Eh
Thermal correction to Energy 0.359674 Eh
Thermal correction to Enthalpy 0.360618 Eh
Thermal correction to Gibbs Free Energy 0.281381 Eh
Sum of electronic and zero-point Energies -995.486623 Eh
Sum of electronic and thermal Energies -995.463805 Eh
Sum of electronic and thermal Enthalpies -995.462861 Eh
Sum of electronic and thermal Free Energies -995.542098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5059 2.7979 0.8286 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6409 -103.7746 -115.0946 3.8521 8.2504 -1.1552

Report data Creative Commons License
This HTML file Creative Commons License