GENERAL INFO

Title: 000278731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6N2O7
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: -1171.60370525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1015 1.8843 -0.8072 4.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4598 -139.5342 -129.8577 3.8178 -6.4298 5.4465

JOB |

Energies

Energy Value Units
SCF Done: -1171.60369902 Eh
Zero-point correction 0.181445 Eh
Thermal correction to Energy 0.199823 Eh
Thermal correction to Enthalpy 0.200767 Eh
Thermal correction to Gibbs Free Energy 0.133174 Eh
Sum of electronic and zero-point Energies -1171.422254 Eh
Sum of electronic and thermal Energies -1171.403876 Eh
Sum of electronic and thermal Enthalpies -1171.402932 Eh
Sum of electronic and thermal Free Energies -1171.470525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0497 1.9222 0.9641 4.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0495 -139.1663 -129.8962 -3.5140 -6.0169 -5.5825

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