GENERAL INFO

Title: 000193782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -991.031470471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3003 3.0351 -0.1835 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0332 -111.9835 -120.5809 14.0888 -1.7878 7.9281

JOB |

Energies

Energy Value Units
SCF Done: -991.031469121 Eh
Zero-point correction 0.251562 Eh
Thermal correction to Energy 0.268689 Eh
Thermal correction to Enthalpy 0.269633 Eh
Thermal correction to Gibbs Free Energy 0.205669 Eh
Sum of electronic and zero-point Energies -990.779907 Eh
Sum of electronic and thermal Energies -990.762780 Eh
Sum of electronic and thermal Enthalpies -990.761836 Eh
Sum of electronic and thermal Free Energies -990.825800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3970 3.0195 -0.2524 3.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8355 -113.3100 -118.1236 -14.3613 -0.0156 -9.0437

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