GENERAL INFO

Title: 000007455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.773793985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4654 -1.8514 0.0667 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7540 -63.7385 -67.0080 6.5924 0.2268 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -498.773792207 Eh
Zero-point correction 0.166701 Eh
Thermal correction to Energy 0.176835 Eh
Thermal correction to Enthalpy 0.177780 Eh
Thermal correction to Gibbs Free Energy 0.130535 Eh
Sum of electronic and zero-point Energies -498.607091 Eh
Sum of electronic and thermal Energies -498.596957 Eh
Sum of electronic and thermal Enthalpies -498.596013 Eh
Sum of electronic and thermal Free Energies -498.643258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4477 -1.8652 0.0702 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4404 -64.0133 -67.0068 6.3946 0.2573 -0.0268

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