GENERAL INFO

Title: 000082200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.692393861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9664 0.8668 1.3536 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4199 -50.1286 -64.2701 -3.8662 9.3515 -6.1199

JOB |

Energies

Energy Value Units
SCF Done: -460.692404891 Eh
Zero-point correction 0.161997 Eh
Thermal correction to Energy 0.171641 Eh
Thermal correction to Enthalpy 0.172585 Eh
Thermal correction to Gibbs Free Energy 0.126795 Eh
Sum of electronic and zero-point Energies -460.530408 Eh
Sum of electronic and thermal Energies -460.520764 Eh
Sum of electronic and thermal Enthalpies -460.519820 Eh
Sum of electronic and thermal Free Energies -460.565610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9341 0.7905 1.4212 1.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5806 -48.8349 -65.1431 -4.5267 8.5887 -5.2383

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