GENERAL INFO

Title: 000040628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -535.605812979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6064 -2.8574 -3.4116 5.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1075 -64.7345 -71.4885 -7.3727 -10.2771 -5.3334

JOB |

Energies

Energy Value Units
SCF Done: -535.605802034 Eh
Zero-point correction 0.151564 Eh
Thermal correction to Energy 0.161053 Eh
Thermal correction to Enthalpy 0.161997 Eh
Thermal correction to Gibbs Free Energy 0.114941 Eh
Sum of electronic and zero-point Energies -535.454238 Eh
Sum of electronic and thermal Energies -535.444750 Eh
Sum of electronic and thermal Enthalpies -535.443805 Eh
Sum of electronic and thermal Free Energies -535.490861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7049 -1.8055 3.9785 5.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4487 -62.7583 -72.6245 4.5242 -11.5800 2.7899

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