GENERAL INFO

Title: 000004846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 N 2 O 5
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: -1098.78275399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3139 2.4500 -0.0024 4.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7172 -149.3728 -131.3990 -7.6264 0.0011 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -1098.78275933 Eh
Zero-point correction 0.209236 Eh
Thermal correction to Energy 0.226623 Eh
Thermal correction to Enthalpy 0.227567 Eh
Thermal correction to Gibbs Free Energy 0.163159 Eh
Sum of electronic and zero-point Energies -1098.573524 Eh
Sum of electronic and thermal Energies -1098.556136 Eh
Sum of electronic and thermal Enthalpies -1098.555192 Eh
Sum of electronic and thermal Free Energies -1098.619600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2791 2.4965 -0.0024 4.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8537 -149.5594 -131.3993 -6.4761 0.0000 0.0145

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