GENERAL INFO

Title: 000083404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55414
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: -460.691363593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5062 -1.3167 -1.2681 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9122 -57.3122 -64.4300 -0.9482 -10.1842 -3.8041

JOB |

Energies

Energy Value Units
SCF Done: -460.691360299 Eh
Zero-point correction 0.161785 Eh
Thermal correction to Energy 0.171508 Eh
Thermal correction to Enthalpy 0.172453 Eh
Thermal correction to Gibbs Free Energy 0.126117 Eh
Sum of electronic and zero-point Energies -460.529575 Eh
Sum of electronic and thermal Energies -460.519852 Eh
Sum of electronic and thermal Enthalpies -460.518908 Eh
Sum of electronic and thermal Free Energies -460.565243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4982 1.2770 1.3111 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7586 -56.9454 -64.7132 0.4378 10.0224 -3.5255

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