GENERAL INFO

Title: 000006195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 1
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: -498.532043198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0063 1.2697 -0.1686 4.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0611 -58.1857 -73.8258 -6.3037 0.4691 -0.3737

JOB |

Energies

Energy Value Units
SCF Done: -498.532041673 Eh
Zero-point correction 0.153913 Eh
Thermal correction to Energy 0.162967 Eh
Thermal correction to Enthalpy 0.163911 Eh
Thermal correction to Gibbs Free Energy 0.119490 Eh
Sum of electronic and zero-point Energies -498.378129 Eh
Sum of electronic and thermal Energies -498.369075 Eh
Sum of electronic and thermal Enthalpies -498.368131 Eh
Sum of electronic and thermal Free Energies -498.412552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0248 1.2212 0.0012 4.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8998 -57.9760 -73.8199 -5.9651 0.0001 0.0002

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