GENERAL INFO

Title: 000001024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1246.93815127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3459 -8.6433 0.5653 8.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8582 -145.7712 -131.8455 11.3046 -1.4148 0.9217

JOB |

Energies

Energy Value Units
SCF Done: -1246.93816375 Eh
Zero-point correction 0.186471 Eh
Thermal correction to Energy 0.206150 Eh
Thermal correction to Enthalpy 0.207095 Eh
Thermal correction to Gibbs Free Energy 0.135502 Eh
Sum of electronic and zero-point Energies -1246.751693 Eh
Sum of electronic and thermal Energies -1246.732013 Eh
Sum of electronic and thermal Enthalpies -1246.731069 Eh
Sum of electronic and thermal Free Energies -1246.802661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 -8.6681 -0.0204 8.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5425 -146.1904 -131.7566 11.2304 -0.4769 -0.1283

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