GENERAL INFO

Title: 000189719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116875
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: -894.224951845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0213 -1.0402 0.2532 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3553 -97.9286 -115.4164 16.1207 1.3073 1.9992

JOB |

Energies

Energy Value Units
SCF Done: -894.224963387 Eh
Zero-point correction 0.207628 Eh
Thermal correction to Energy 0.221615 Eh
Thermal correction to Enthalpy 0.222559 Eh
Thermal correction to Gibbs Free Energy 0.166890 Eh
Sum of electronic and zero-point Energies -894.017335 Eh
Sum of electronic and thermal Energies -894.003348 Eh
Sum of electronic and thermal Enthalpies -894.002404 Eh
Sum of electronic and thermal Free Energies -894.058074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9826 -1.1516 -0.2248 3.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2704 -96.8587 -115.3497 -14.6052 1.2523 -2.3267

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