GENERAL INFO

Title: 000096580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64170
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.423156654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6905 3.9013 0.0006 8.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8374 -73.5079 -67.6507 1.0512 -0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -607.423157585 Eh
Zero-point correction 0.103249 Eh
Thermal correction to Energy 0.112380 Eh
Thermal correction to Enthalpy 0.113324 Eh
Thermal correction to Gibbs Free Energy 0.068869 Eh
Sum of electronic and zero-point Energies -607.319909 Eh
Sum of electronic and thermal Energies -607.310778 Eh
Sum of electronic and thermal Enthalpies -607.309833 Eh
Sum of electronic and thermal Free Energies -607.354288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6165 -4.0439 0.0006 8.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1349 -73.1840 -67.6506 1.4464 0.0004 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License