GENERAL INFO

Title: 000236275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O2
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: -874.465539794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4491 1.0787 -0.9445 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7989 -104.2076 -117.1625 -0.1151 1.0966 -3.2884

JOB |

Energies

Energy Value Units
SCF Done: -874.465561198 Eh
Zero-point correction 0.218221 Eh
Thermal correction to Energy 0.233149 Eh
Thermal correction to Enthalpy 0.234093 Eh
Thermal correction to Gibbs Free Energy 0.174475 Eh
Sum of electronic and zero-point Energies -874.247341 Eh
Sum of electronic and thermal Energies -874.232412 Eh
Sum of electronic and thermal Enthalpies -874.231468 Eh
Sum of electronic and thermal Free Energies -874.291086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3614 -1.2147 0.9094 2.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9943 -103.5415 -117.6481 -0.2116 0.7973 -1.9573

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