GENERAL INFO

Title: 000012086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6667
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: -498.785440903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4917 -1.3353 0.1188 2.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9610 -62.8215 -67.5213 7.1733 0.8846 0.5345

JOB |

Energies

Energy Value Units
SCF Done: -498.785443814 Eh
Zero-point correction 0.167769 Eh
Thermal correction to Energy 0.178159 Eh
Thermal correction to Enthalpy 0.179103 Eh
Thermal correction to Gibbs Free Energy 0.130788 Eh
Sum of electronic and zero-point Energies -498.617675 Eh
Sum of electronic and thermal Energies -498.607285 Eh
Sum of electronic and thermal Enthalpies -498.606341 Eh
Sum of electronic and thermal Free Energies -498.654656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4745 -1.3665 -0.1232 2.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9766 -63.0645 -67.5074 -7.2152 0.9925 -0.5238

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