GENERAL INFO

Title: 000086929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57258
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: -422.410893968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3974 0.9799 -0.0402 1.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2259 -54.6762 -62.6648 -2.4774 -0.0126 -0.2961

JOB |

Energies

Energy Value Units
SCF Done: -422.410899006 Eh
Zero-point correction 0.141858 Eh
Thermal correction to Energy 0.149866 Eh
Thermal correction to Enthalpy 0.150810 Eh
Thermal correction to Gibbs Free Energy 0.108762 Eh
Sum of electronic and zero-point Energies -422.269041 Eh
Sum of electronic and thermal Energies -422.261033 Eh
Sum of electronic and thermal Enthalpies -422.260089 Eh
Sum of electronic and thermal Free Energies -422.302137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3781 0.9884 0.0019 1.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1740 -54.6992 -62.6766 -2.3720 0.0034 -0.0013

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