GENERAL INFO

Title: 000083151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -647.870405759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4272 4.9244 0.0363 5.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9240 -61.3688 -76.0098 10.4171 -0.1261 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -647.870405481 Eh
Zero-point correction 0.151974 Eh
Thermal correction to Energy 0.164168 Eh
Thermal correction to Enthalpy 0.165112 Eh
Thermal correction to Gibbs Free Energy 0.112395 Eh
Sum of electronic and zero-point Energies -647.718431 Eh
Sum of electronic and thermal Energies -647.706237 Eh
Sum of electronic and thermal Enthalpies -647.705293 Eh
Sum of electronic and thermal Free Energies -647.758010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4648 4.9134 0.0053 5.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7339 -61.4457 -76.0065 -10.6392 -0.0266 -0.0152

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