GENERAL INFO

Title: 000294414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O4
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: -947.410255884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4160 3.6623 0.6780 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6041 -129.6864 -107.8692 25.2772 3.6794 1.8130

JOB |

Energies

Energy Value Units
SCF Done: -947.410283532 Eh
Zero-point correction 0.191778 Eh
Thermal correction to Energy 0.207661 Eh
Thermal correction to Enthalpy 0.208605 Eh
Thermal correction to Gibbs Free Energy 0.145541 Eh
Sum of electronic and zero-point Energies -947.218506 Eh
Sum of electronic and thermal Energies -947.202623 Eh
Sum of electronic and thermal Enthalpies -947.201679 Eh
Sum of electronic and thermal Free Energies -947.264743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5324 3.6625 0.3382 3.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1836 -127.1882 -108.4586 26.6537 0.6528 3.5825

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