GENERAL INFO

Title: 000004055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -573.680460263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8275 0.9286 0.0007 1.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1405 -88.0701 -76.3552 -5.6815 0.0029 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -573.680457994 Eh
Zero-point correction 0.157036 Eh
Thermal correction to Energy 0.167576 Eh
Thermal correction to Enthalpy 0.168520 Eh
Thermal correction to Gibbs Free Energy 0.120714 Eh
Sum of electronic and zero-point Energies -573.523422 Eh
Sum of electronic and thermal Energies -573.512882 Eh
Sum of electronic and thermal Enthalpies -573.511938 Eh
Sum of electronic and thermal Free Energies -573.559744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7969 -0.9548 -0.0007 1.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4337 -87.6798 -76.3553 6.7266 -0.0009 -0.0038

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