GENERAL INFO

Title: 000093029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -423.596332673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9801 -0.3553 0.0304 1.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0342 -50.4934 -64.8275 5.5893 -0.3348 -0.9693

JOB |

Energies

Energy Value Units
SCF Done: -423.596350968 Eh
Zero-point correction 0.162155 Eh
Thermal correction to Energy 0.171820 Eh
Thermal correction to Enthalpy 0.172764 Eh
Thermal correction to Gibbs Free Energy 0.127164 Eh
Sum of electronic and zero-point Energies -423.434196 Eh
Sum of electronic and thermal Energies -423.424531 Eh
Sum of electronic and thermal Enthalpies -423.423587 Eh
Sum of electronic and thermal Free Energies -423.469187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9819 0.3515 0.0083 1.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8061 -50.5051 -64.8933 5.5939 0.0018 0.0189

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