GENERAL INFO

Title: 000147228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 4
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: -1024.70776021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4761 0.0000 0.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2101 -109.3957 -125.2682 0.0002 1.5714 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1024.70775990 Eh
Zero-point correction 0.229208 Eh
Thermal correction to Energy 0.245475 Eh
Thermal correction to Enthalpy 0.246419 Eh
Thermal correction to Gibbs Free Energy 0.184781 Eh
Sum of electronic and zero-point Energies -1024.478552 Eh
Sum of electronic and thermal Energies -1024.462285 Eh
Sum of electronic and thermal Enthalpies -1024.461341 Eh
Sum of electronic and thermal Free Energies -1024.522978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4760 0.0000 0.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2206 -109.4294 -125.2576 0.0000 1.3046 0.0001

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