GENERAL INFO

Title: 000177881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 8
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: -1219.60011793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 -0.5724 0.6143 0.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4704 -168.5991 -139.5796 -6.6376 7.9867 -2.3965

JOB |

Energies

Energy Value Units
SCF Done: -1219.60013391 Eh
Zero-point correction 0.297948 Eh
Thermal correction to Energy 0.320156 Eh
Thermal correction to Enthalpy 0.321100 Eh
Thermal correction to Gibbs Free Energy 0.248498 Eh
Sum of electronic and zero-point Energies -1219.302186 Eh
Sum of electronic and thermal Energies -1219.279978 Eh
Sum of electronic and thermal Enthalpies -1219.279034 Eh
Sum of electronic and thermal Free Energies -1219.351636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 0.5727 -0.6216 0.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1189 -168.5823 -139.9375 6.8044 -6.7964 -2.2958

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