GENERAL INFO

Title: 000107415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 10
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: -1220.00017666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6914 7.9596 2.2049 8.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1936 -134.3151 -125.7130 -6.1165 -2.6590 4.0455

JOB |

Energies

Energy Value Units
SCF Done: -1220.00019264 Eh
Zero-point correction 0.330112 Eh
Thermal correction to Energy 0.352773 Eh
Thermal correction to Enthalpy 0.353718 Eh
Thermal correction to Gibbs Free Energy 0.277891 Eh
Sum of electronic and zero-point Energies -1219.670081 Eh
Sum of electronic and thermal Energies -1219.647419 Eh
Sum of electronic and thermal Enthalpies -1219.646475 Eh
Sum of electronic and thermal Free Energies -1219.722302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8579 -7.9661 -2.0415 8.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9866 -134.4551 -126.2191 5.9548 2.4776 3.4904

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