GENERAL INFO

Title: 000055493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 4
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: -685.895156104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3216 -1.5754 -0.6979 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1458 -84.1673 -83.2870 -1.2005 4.7194 -6.6137

JOB |

Energies

Energy Value Units
SCF Done: -685.895154100 Eh
Zero-point correction 0.157433 Eh
Thermal correction to Energy 0.170245 Eh
Thermal correction to Enthalpy 0.171189 Eh
Thermal correction to Gibbs Free Energy 0.116617 Eh
Sum of electronic and zero-point Energies -685.737721 Eh
Sum of electronic and thermal Energies -685.724909 Eh
Sum of electronic and thermal Enthalpies -685.723965 Eh
Sum of electronic and thermal Free Energies -685.778537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3071 1.6068 0.6953 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5154 -83.9602 -83.4931 0.6758 -4.6140 -6.5664

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