GENERAL INFO

Title: 000108111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84563
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: -423.567568831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2695 -1.7320 -1.4690 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5895 -56.0885 -61.5283 -5.6660 -3.7976 -4.7208

JOB |

Energies

Energy Value Units
SCF Done: -423.567526677 Eh
Zero-point correction 0.162284 Eh
Thermal correction to Energy 0.170799 Eh
Thermal correction to Enthalpy 0.171743 Eh
Thermal correction to Gibbs Free Energy 0.128382 Eh
Sum of electronic and zero-point Energies -423.405243 Eh
Sum of electronic and thermal Energies -423.396727 Eh
Sum of electronic and thermal Enthalpies -423.395783 Eh
Sum of electronic and thermal Free Energies -423.439145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4075 1.1584 1.8568 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4339 -53.8532 -62.8702 4.3868 5.8716 -1.8644

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