GENERAL INFO

Title: 000096088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -575.853945667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2869 -0.4096 -0.0002 1.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8146 -63.8079 -86.9893 2.4812 0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -575.853931259 Eh
Zero-point correction 0.188196 Eh
Thermal correction to Energy 0.198575 Eh
Thermal correction to Enthalpy 0.199519 Eh
Thermal correction to Gibbs Free Energy 0.152484 Eh
Sum of electronic and zero-point Energies -575.665735 Eh
Sum of electronic and thermal Energies -575.655356 Eh
Sum of electronic and thermal Enthalpies -575.654412 Eh
Sum of electronic and thermal Free Energies -575.701447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2765 -0.4406 -0.0002 1.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5636 -63.9550 -86.9892 2.9158 0.0007 0.0009

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