GENERAL INFO

Title: 000149344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 3
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: -894.312492556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1140 1.9786 -0.0012 8.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1304 -101.0605 -118.3275 -9.1096 0.0048 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -894.312495159 Eh
Zero-point correction 0.208100 Eh
Thermal correction to Energy 0.222363 Eh
Thermal correction to Enthalpy 0.223307 Eh
Thermal correction to Gibbs Free Energy 0.166416 Eh
Sum of electronic and zero-point Energies -894.104395 Eh
Sum of electronic and thermal Energies -894.090132 Eh
Sum of electronic and thermal Enthalpies -894.089188 Eh
Sum of electronic and thermal Free Energies -894.146079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1293 1.9150 0.0012 8.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6961 -100.8113 -118.3275 8.3941 0.0050 0.0007

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