GENERAL INFO

Title: 000034224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21381
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: -423.611419997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2363 -1.3287 0.2143 4.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5206 -50.9283 -61.7258 2.0566 -0.5460 0.3064

JOB |

Energies

Energy Value Units
SCF Done: -423.611416619 Eh
Zero-point correction 0.162243 Eh
Thermal correction to Energy 0.171991 Eh
Thermal correction to Enthalpy 0.172936 Eh
Thermal correction to Gibbs Free Energy 0.127378 Eh
Sum of electronic and zero-point Energies -423.449173 Eh
Sum of electronic and thermal Energies -423.439425 Eh
Sum of electronic and thermal Enthalpies -423.438481 Eh
Sum of electronic and thermal Free Energies -423.484039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3326 -0.9926 0.0095 4.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0359 -50.8371 -61.6896 -0.9717 0.0113 -0.0085

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