GENERAL INFO

Title: 000189314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117040
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: -894.332134669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8638 -0.0740 -0.0335 4.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9455 -93.6455 -118.3339 5.4015 -0.1515 -0.2530

JOB |

Energies

Energy Value Units
SCF Done: -894.332119259 Eh
Zero-point correction 0.207535 Eh
Thermal correction to Energy 0.222244 Eh
Thermal correction to Enthalpy 0.223188 Eh
Thermal correction to Gibbs Free Energy 0.165345 Eh
Sum of electronic and zero-point Energies -894.124584 Eh
Sum of electronic and thermal Energies -894.109875 Eh
Sum of electronic and thermal Enthalpies -894.108931 Eh
Sum of electronic and thermal Free Energies -894.166775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8614 -0.1723 0.0010 4.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7754 -93.4387 -118.3362 -4.5134 -0.0020 0.0068

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