GENERAL INFO

Title: 000219596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6O5
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: -683.759422791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 -2.0401 1.2287 2.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6998 -79.8695 -76.3101 -1.8478 1.6961 1.9737

JOB |

Energies

Energy Value Units
SCF Done: -683.759440772 Eh
Zero-point correction 0.128960 Eh
Thermal correction to Energy 0.140043 Eh
Thermal correction to Enthalpy 0.140987 Eh
Thermal correction to Gibbs Free Energy 0.090172 Eh
Sum of electronic and zero-point Energies -683.630480 Eh
Sum of electronic and thermal Energies -683.619398 Eh
Sum of electronic and thermal Enthalpies -683.618454 Eh
Sum of electronic and thermal Free Energies -683.669268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3028 2.3859 0.2207 2.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4972 -80.9276 -75.4658 -1.2293 -0.5479 0.0387

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