GENERAL INFO

Title: 000102937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -574.820426437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5413 0.2738 -0.0679 0.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7904 -70.9570 -76.6595 -11.2768 -0.9725 1.5837

JOB |

Energies

Energy Value Units
SCF Done: -574.820417086 Eh
Zero-point correction 0.179828 Eh
Thermal correction to Energy 0.190050 Eh
Thermal correction to Enthalpy 0.190994 Eh
Thermal correction to Gibbs Free Energy 0.144779 Eh
Sum of electronic and zero-point Energies -574.640589 Eh
Sum of electronic and thermal Energies -574.630367 Eh
Sum of electronic and thermal Enthalpies -574.629423 Eh
Sum of electronic and thermal Free Energies -574.675638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5362 -0.2868 0.0533 0.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1933 -71.4987 -76.7119 11.2484 0.7600 1.2521

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