GENERAL INFO

Title: 000033105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -422.411689591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0868 0.4610 0.0006 0.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0554 -53.7617 -62.6720 -1.9688 0.0012 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -422.411702687 Eh
Zero-point correction 0.141849 Eh
Thermal correction to Energy 0.149048 Eh
Thermal correction to Enthalpy 0.149992 Eh
Thermal correction to Gibbs Free Energy 0.110163 Eh
Sum of electronic and zero-point Energies -422.269854 Eh
Sum of electronic and thermal Energies -422.262655 Eh
Sum of electronic and thermal Enthalpies -422.261711 Eh
Sum of electronic and thermal Free Energies -422.301540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1350 0.4494 0.0006 0.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6992 -54.0544 -62.6714 -1.3538 0.0014 -0.0019

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