GENERAL INFO

Title: 000179525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 8
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: -1247.96254680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 7.9672 7.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6394 -145.1890 -138.9263 -20.3758 0.0017 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1247.96254514 Eh
Zero-point correction 0.206695 Eh
Thermal correction to Energy 0.227391 Eh
Thermal correction to Enthalpy 0.228335 Eh
Thermal correction to Gibbs Free Energy 0.154049 Eh
Sum of electronic and zero-point Energies -1247.755850 Eh
Sum of electronic and thermal Energies -1247.735154 Eh
Sum of electronic and thermal Enthalpies -1247.734210 Eh
Sum of electronic and thermal Free Energies -1247.808496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -7.9672 -0.0025 7.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2322 -138.4240 -144.5967 0.0057 -20.6783 0.0018

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