GENERAL INFO

Title: 000017131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 2
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: -535.633211107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7736 -3.6684 -0.1797 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2255 -64.8457 -72.0309 12.2104 0.4423 0.0570

JOB |

Energies

Energy Value Units
SCF Done: -535.633208215 Eh
Zero-point correction 0.151171 Eh
Thermal correction to Energy 0.161004 Eh
Thermal correction to Enthalpy 0.161949 Eh
Thermal correction to Gibbs Free Energy 0.115342 Eh
Sum of electronic and zero-point Energies -535.482037 Eh
Sum of electronic and thermal Energies -535.472204 Eh
Sum of electronic and thermal Enthalpies -535.471260 Eh
Sum of electronic and thermal Free Energies -535.517866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6974 3.7697 0.0038 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0863 -65.1169 -72.0256 -12.3382 0.0079 -0.0036

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