GENERAL INFO

Title: 000104936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86944
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: -894.352105850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6145 -3.0913 0.0200 8.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6993 -98.4133 -118.2678 6.1842 0.0533 -0.2707

JOB |

Energies

Energy Value Units
SCF Done: -894.352106049 Eh
Zero-point correction 0.208379 Eh
Thermal correction to Energy 0.221925 Eh
Thermal correction to Enthalpy 0.222869 Eh
Thermal correction to Gibbs Free Energy 0.168558 Eh
Sum of electronic and zero-point Energies -894.143727 Eh
Sum of electronic and thermal Energies -894.130181 Eh
Sum of electronic and thermal Enthalpies -894.129237 Eh
Sum of electronic and thermal Free Energies -894.183548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6172 3.0848 -0.0032 8.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3174 -98.4569 -118.2710 -5.9490 -0.0020 0.0352

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