GENERAL INFO

Title: 000196821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 5
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: -761.054325285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7775 0.8021 -0.2425 4.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5675 -88.8438 -87.6958 -16.4647 3.9929 -0.2142

JOB |

Energies

Energy Value Units
SCF Done: -761.054307844 Eh
Zero-point correction 0.163211 Eh
Thermal correction to Energy 0.176122 Eh
Thermal correction to Enthalpy 0.177067 Eh
Thermal correction to Gibbs Free Energy 0.124345 Eh
Sum of electronic and zero-point Energies -760.891097 Eh
Sum of electronic and thermal Energies -760.878186 Eh
Sum of electronic and thermal Enthalpies -760.877241 Eh
Sum of electronic and thermal Free Energies -760.929963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7676 -0.8920 -0.0034 4.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9659 -88.2402 -87.8425 -17.1306 -0.0279 -0.0096

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