GENERAL INFO

Title: 000287440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O7
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: -1172.79947134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.5715 -0.0001 0.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2377 -146.5888 -128.9582 0.0477 -8.4043 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1172.79947404 Eh
Zero-point correction 0.202776 Eh
Thermal correction to Energy 0.222170 Eh
Thermal correction to Enthalpy 0.223114 Eh
Thermal correction to Gibbs Free Energy 0.150983 Eh
Sum of electronic and zero-point Energies -1172.596698 Eh
Sum of electronic and thermal Energies -1172.577304 Eh
Sum of electronic and thermal Enthalpies -1172.576360 Eh
Sum of electronic and thermal Free Energies -1172.648491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.5715 0.0003 0.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4651 -146.5692 -128.7305 0.0008 -7.6153 -0.0002

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