GENERAL INFO

Title: 000010168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 O 6
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: -1026.53157033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 -1.9573 -0.0057 3.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5200 -128.5916 -120.2161 -26.8725 0.0194 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -1026.53158969 Eh
Zero-point correction 0.196738 Eh
Thermal correction to Energy 0.213106 Eh
Thermal correction to Enthalpy 0.214051 Eh
Thermal correction to Gibbs Free Energy 0.152489 Eh
Sum of electronic and zero-point Energies -1026.334851 Eh
Sum of electronic and thermal Energies -1026.318483 Eh
Sum of electronic and thermal Enthalpies -1026.317539 Eh
Sum of electronic and thermal Free Energies -1026.379101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3105 1.9856 -0.0057 3.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4591 -128.1458 -120.2165 -27.0459 -0.0203 -0.0243

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