GENERAL INFO

Title: 000136944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 4
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: -685.926752451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8806 -0.2959 -0.0004 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7377 -86.2019 -79.7274 -25.2434 0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -685.926732915 Eh
Zero-point correction 0.157573 Eh
Thermal correction to Energy 0.169957 Eh
Thermal correction to Enthalpy 0.170901 Eh
Thermal correction to Gibbs Free Energy 0.119059 Eh
Sum of electronic and zero-point Energies -685.769160 Eh
Sum of electronic and thermal Energies -685.756776 Eh
Sum of electronic and thermal Enthalpies -685.755832 Eh
Sum of electronic and thermal Free Energies -685.807674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8940 -0.1116 -0.0004 2.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7006 -89.4033 -79.7269 -24.8365 0.0013 0.0001

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