GENERAL INFO

Title: 000243272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.965598072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6088 -0.0762 0.0003 1.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0895 -58.4214 -69.0473 5.9762 -0.0012 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -499.965601878 Eh
Zero-point correction 0.187244 Eh
Thermal correction to Energy 0.199337 Eh
Thermal correction to Enthalpy 0.200281 Eh
Thermal correction to Gibbs Free Energy 0.150477 Eh
Sum of electronic and zero-point Energies -499.778358 Eh
Sum of electronic and thermal Energies -499.766265 Eh
Sum of electronic and thermal Enthalpies -499.765321 Eh
Sum of electronic and thermal Free Energies -499.815125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6101 -0.0407 -0.0003 1.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8548 -58.6842 -69.0473 -6.0625 -0.0017 0.0019

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