GENERAL INFO

Title: 000102891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 7
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: -992.246963438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5639 1.9491 -0.0623 2.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5634 -100.7028 -108.3950 2.2336 -5.4051 4.2993

JOB |

Energies

Energy Value Units
SCF Done: -992.247009836 Eh
Zero-point correction 0.269122 Eh
Thermal correction to Energy 0.289826 Eh
Thermal correction to Enthalpy 0.290771 Eh
Thermal correction to Gibbs Free Energy 0.217240 Eh
Sum of electronic and zero-point Energies -991.977888 Eh
Sum of electronic and thermal Energies -991.957183 Eh
Sum of electronic and thermal Enthalpies -991.956239 Eh
Sum of electronic and thermal Free Energies -992.029770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -0.4702 -1.9686 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6524 -105.2814 -107.6454 -1.7204 8.2926 6.3384

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