GENERAL INFO

Title: 000069100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42707
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: -460.704843105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1177 -0.8285 -0.0026 0.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1041 -50.7282 -62.9017 11.4421 0.0507 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -460.704827459 Eh
Zero-point correction 0.159919 Eh
Thermal correction to Energy 0.170313 Eh
Thermal correction to Enthalpy 0.171257 Eh
Thermal correction to Gibbs Free Energy 0.125103 Eh
Sum of electronic and zero-point Energies -460.544909 Eh
Sum of electronic and thermal Energies -460.534515 Eh
Sum of electronic and thermal Enthalpies -460.533571 Eh
Sum of electronic and thermal Free Energies -460.579725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0900 0.8320 -0.0013 0.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3353 -51.6174 -62.9009 -11.6310 -0.0443 0.0105

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