GENERAL INFO

Title: 000151042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99523
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: -423.566300259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6146 2.1495 -1.2230 2.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7596 -55.0858 -61.6252 -5.2425 3.2524 2.5780

JOB |

Energies

Energy Value Units
SCF Done: -423.566336431 Eh
Zero-point correction 0.162836 Eh
Thermal correction to Energy 0.171940 Eh
Thermal correction to Enthalpy 0.172884 Eh
Thermal correction to Gibbs Free Energy 0.128265 Eh
Sum of electronic and zero-point Energies -423.403500 Eh
Sum of electronic and thermal Energies -423.394396 Eh
Sum of electronic and thermal Enthalpies -423.393452 Eh
Sum of electronic and thermal Free Energies -423.438071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7644 2.0189 1.3542 2.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4028 -54.4785 -61.7754 4.8121 3.7297 -1.8659

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