GENERAL INFO

Title: 000182159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118363
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: -647.834973179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0606 2.4429 -1.6362 4.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3262 -73.1181 -80.6249 9.0921 -2.9335 -2.4056

JOB |

Energies

Energy Value Units
SCF Done: -647.834949226 Eh
Zero-point correction 0.151582 Eh
Thermal correction to Energy 0.164091 Eh
Thermal correction to Enthalpy 0.165035 Eh
Thermal correction to Gibbs Free Energy 0.110627 Eh
Sum of electronic and zero-point Energies -647.683367 Eh
Sum of electronic and thermal Energies -647.670858 Eh
Sum of electronic and thermal Enthalpies -647.669914 Eh
Sum of electronic and thermal Free Energies -647.724322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8591 -2.4851 -1.9136 4.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6603 -74.8489 -80.5105 6.9794 3.1150 2.4012

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