GENERAL INFO

Title: 000100605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81412
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: -894.405205225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5746 -3.5808 0.0047 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3009 -118.3204 -117.4280 2.7270 -0.0146 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -894.405205318 Eh
Zero-point correction 0.209668 Eh
Thermal correction to Energy 0.222769 Eh
Thermal correction to Enthalpy 0.223713 Eh
Thermal correction to Gibbs Free Energy 0.170090 Eh
Sum of electronic and zero-point Energies -894.195538 Eh
Sum of electronic and thermal Energies -894.182436 Eh
Sum of electronic and thermal Enthalpies -894.181492 Eh
Sum of electronic and thermal Free Energies -894.235116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6071 -3.5755 -0.0047 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3671 -118.3245 -117.4279 -2.0980 -0.0137 -0.0142

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