GENERAL INFO

Title: 000010356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7660
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: -498.790589170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2383 1.3878 0.1161 2.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8420 -61.2541 -67.1058 -6.7327 0.1906 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -498.790596541 Eh
Zero-point correction 0.166453 Eh
Thermal correction to Energy 0.177507 Eh
Thermal correction to Enthalpy 0.178452 Eh
Thermal correction to Gibbs Free Energy 0.128555 Eh
Sum of electronic and zero-point Energies -498.624144 Eh
Sum of electronic and thermal Energies -498.613089 Eh
Sum of electronic and thermal Enthalpies -498.612145 Eh
Sum of electronic and thermal Free Energies -498.662041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2064 1.4378 0.1194 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5239 -61.6122 -67.1044 -6.6870 0.2112 0.0019

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