GENERAL INFO

Title: 000068103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40671
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: -460.709694660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1682 1.7023 0.0670 1.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6722 -55.8951 -62.9339 -5.6978 -0.1328 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -460.709694479 Eh
Zero-point correction 0.159896 Eh
Thermal correction to Energy 0.170388 Eh
Thermal correction to Enthalpy 0.171332 Eh
Thermal correction to Gibbs Free Energy 0.124275 Eh
Sum of electronic and zero-point Energies -460.549798 Eh
Sum of electronic and thermal Energies -460.539307 Eh
Sum of electronic and thermal Enthalpies -460.538363 Eh
Sum of electronic and thermal Free Energies -460.585419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1850 1.7006 0.0666 1.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5493 -56.0419 -62.9330 -5.6926 -0.1501 -0.0401

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