GENERAL INFO

Title: 000123406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91375
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: -423.607882914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2930 3.7279 -0.6732 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4509 -64.4880 -61.9675 6.3913 -2.0372 0.1359

JOB |

Energies

Energy Value Units
SCF Done: -423.607896182 Eh
Zero-point correction 0.163216 Eh
Thermal correction to Energy 0.172543 Eh
Thermal correction to Enthalpy 0.173488 Eh
Thermal correction to Gibbs Free Energy 0.128680 Eh
Sum of electronic and zero-point Energies -423.444680 Eh
Sum of electronic and thermal Energies -423.435353 Eh
Sum of electronic and thermal Enthalpies -423.434409 Eh
Sum of electronic and thermal Free Energies -423.479216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0497 -3.9954 -0.2370 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8213 -67.5002 -61.7117 1.5777 2.0028 0.1448

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