GENERAL INFO

Title: 000294660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186059
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: -947.449516881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7271 0.4355 0.0017 3.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4724 -118.2576 -115.1176 -32.8358 -0.0083 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -947.449511488 Eh
Zero-point correction 0.192939 Eh
Thermal correction to Energy 0.208219 Eh
Thermal correction to Enthalpy 0.209163 Eh
Thermal correction to Gibbs Free Energy 0.148950 Eh
Sum of electronic and zero-point Energies -947.256572 Eh
Sum of electronic and thermal Energies -947.241292 Eh
Sum of electronic and thermal Enthalpies -947.240348 Eh
Sum of electronic and thermal Free Energies -947.300562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7347 0.3645 0.0017 3.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3841 -117.0063 -115.1179 -32.9075 -0.0093 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License