GENERAL INFO

Title: 000138333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 O 3
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: -532.254631314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3786 0.2976 -0.0022 6.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0152 -63.2062 -62.3602 -0.3122 0.0059 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -532.254631284 Eh
Zero-point correction 0.099436 Eh
Thermal correction to Energy 0.107420 Eh
Thermal correction to Enthalpy 0.108365 Eh
Thermal correction to Gibbs Free Energy 0.066378 Eh
Sum of electronic and zero-point Energies -532.155195 Eh
Sum of electronic and thermal Energies -532.147211 Eh
Sum of electronic and thermal Enthalpies -532.146267 Eh
Sum of electronic and thermal Free Energies -532.188254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3786 -0.2988 0.0022 6.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6155 -63.2071 -62.3602 0.3116 -0.0064 0.0001

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