GENERAL INFO

Title: 000285600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O8
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: -1247.87269401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0012 -0.9605 0.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4508 -134.3390 -131.9820 -9.6791 0.0004 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1247.87269427 Eh
Zero-point correction 0.205618 Eh
Thermal correction to Energy 0.226282 Eh
Thermal correction to Enthalpy 0.227226 Eh
Thermal correction to Gibbs Free Energy 0.151067 Eh
Sum of electronic and zero-point Energies -1247.667076 Eh
Sum of electronic and thermal Energies -1247.646412 Eh
Sum of electronic and thermal Enthalpies -1247.645468 Eh
Sum of electronic and thermal Free Energies -1247.721628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 0.9605 0.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5589 -134.2306 -131.9918 9.2372 0.0040 -0.0012

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