GENERAL INFO

Title: 000181977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.418582198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7135 0.0029 -0.0023 10.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0836 -117.1151 -85.7410 -0.0074 -0.0081 -7.1455

JOB |

Energies

Energy Value Units
SCF Done: -607.418584491 Eh
Zero-point correction 0.099061 Eh
Thermal correction to Energy 0.109157 Eh
Thermal correction to Enthalpy 0.110101 Eh
Thermal correction to Gibbs Free Energy 0.061798 Eh
Sum of electronic and zero-point Energies -607.319523 Eh
Sum of electronic and thermal Energies -607.309428 Eh
Sum of electronic and thermal Enthalpies -607.308484 Eh
Sum of electronic and thermal Free Energies -607.356787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1063 10.5247 -0.0005 10.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3452 -103.6681 -84.5099 0.1420 -3.3044 0.0318

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