GENERAL INFO

Title: 000039172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26446
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: -535.631856805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4403 -2.7840 -0.0004 6.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0082 -59.7830 -72.0211 6.6564 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -535.631879458 Eh
Zero-point correction 0.151612 Eh
Thermal correction to Energy 0.161189 Eh
Thermal correction to Enthalpy 0.162133 Eh
Thermal correction to Gibbs Free Energy 0.116856 Eh
Sum of electronic and zero-point Energies -535.480268 Eh
Sum of electronic and thermal Energies -535.470690 Eh
Sum of electronic and thermal Enthalpies -535.469746 Eh
Sum of electronic and thermal Free Energies -535.515024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5956 2.4568 0.0004 6.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9004 -59.2366 -72.0208 -5.7085 0.0000 0.0001

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