GENERAL INFO

Title: 000034225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21385
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: -423.616713170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3556 -0.7206 0.1167 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8391 -49.8340 -61.6674 2.1970 0.1843 0.0364

JOB |

Energies

Energy Value Units
SCF Done: -423.616701800 Eh
Zero-point correction 0.161546 Eh
Thermal correction to Energy 0.171765 Eh
Thermal correction to Enthalpy 0.172709 Eh
Thermal correction to Gibbs Free Energy 0.124066 Eh
Sum of electronic and zero-point Energies -423.455155 Eh
Sum of electronic and thermal Energies -423.444937 Eh
Sum of electronic and thermal Enthalpies -423.443993 Eh
Sum of electronic and thermal Free Energies -423.492636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3678 -0.6421 0.1214 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2241 -49.7469 -61.6658 1.8269 0.1888 0.0407

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