GENERAL INFO

Title: 000020399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1104.01456459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5938 -0.1407 -1.9956 3.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2434 -137.5297 -123.5589 -11.8181 -11.7066 1.2590

JOB |

Energies

Energy Value Units
SCF Done: -1104.01454070 Eh
Zero-point correction 0.244149 Eh
Thermal correction to Energy 0.263539 Eh
Thermal correction to Enthalpy 0.264483 Eh
Thermal correction to Gibbs Free Energy 0.195928 Eh
Sum of electronic and zero-point Energies -1103.770391 Eh
Sum of electronic and thermal Energies -1103.751001 Eh
Sum of electronic and thermal Enthalpies -1103.750057 Eh
Sum of electronic and thermal Free Energies -1103.818613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5405 0.9520 1.8353 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2113 -134.8454 -126.9468 14.8197 5.1520 5.5195

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