GENERAL INFO

Title: 000099613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1143.32609665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 -1.9002 -1.2706 2.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9329 -135.0484 -139.4786 7.6415 7.0395 0.7019

JOB |

Energies

Energy Value Units
SCF Done: -1143.32611390 Eh
Zero-point correction 0.271170 Eh
Thermal correction to Energy 0.291952 Eh
Thermal correction to Enthalpy 0.292896 Eh
Thermal correction to Gibbs Free Energy 0.220357 Eh
Sum of electronic and zero-point Energies -1143.054943 Eh
Sum of electronic and thermal Energies -1143.034162 Eh
Sum of electronic and thermal Enthalpies -1143.033218 Eh
Sum of electronic and thermal Free Energies -1143.105757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4301 1.3368 1.8409 2.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0344 -137.7358 -136.1877 10.4076 6.1945 1.0875

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