GENERAL INFO

Title: 000096159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64522
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: -535.629772735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2651 -0.0001 0.0598 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7545 -81.3348 -69.2735 -0.0008 0.6651 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -535.629785009 Eh
Zero-point correction 0.151394 Eh
Thermal correction to Energy 0.161314 Eh
Thermal correction to Enthalpy 0.162258 Eh
Thermal correction to Gibbs Free Energy 0.115698 Eh
Sum of electronic and zero-point Energies -535.478391 Eh
Sum of electronic and thermal Energies -535.468471 Eh
Sum of electronic and thermal Enthalpies -535.467527 Eh
Sum of electronic and thermal Free Energies -535.514087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2626 0.0000 0.1460 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3066 -81.3346 -69.2421 0.0000 0.8494 0.0001

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