GENERAL INFO

Title: 000176120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -762.014095123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4953 -0.0006 -2.7616 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2182 -91.9365 -101.2797 0.0021 14.4054 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -762.014052872 Eh
Zero-point correction 0.173338 Eh
Thermal correction to Energy 0.184612 Eh
Thermal correction to Enthalpy 0.185556 Eh
Thermal correction to Gibbs Free Energy 0.135640 Eh
Sum of electronic and zero-point Energies -761.840714 Eh
Sum of electronic and thermal Energies -761.829441 Eh
Sum of electronic and thermal Enthalpies -761.828497 Eh
Sum of electronic and thermal Free Energies -761.878413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3142 -0.0001 2.8520 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3724 -91.9375 -103.0592 0.0003 -13.1181 0.0003

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