GENERAL INFO

Title: 000186440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110438
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: -1024.65127134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3249 8.2819 0.6083 8.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2144 -130.0525 -124.7133 -13.3304 -1.8304 2.4578

JOB |

Energies

Energy Value Units
SCF Done: -1024.65126852 Eh
Zero-point correction 0.226001 Eh
Thermal correction to Energy 0.243482 Eh
Thermal correction to Enthalpy 0.244426 Eh
Thermal correction to Gibbs Free Energy 0.178812 Eh
Sum of electronic and zero-point Energies -1024.425268 Eh
Sum of electronic and thermal Energies -1024.407786 Eh
Sum of electronic and thermal Enthalpies -1024.406842 Eh
Sum of electronic and thermal Free Energies -1024.472457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1501 8.3685 0.2480 8.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4759 -128.9349 -125.2376 12.6866 -0.5916 -3.3511

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