GENERAL INFO

Title: 000283915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.758060209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5236 2.2961 -0.6006 3.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3223 -112.7359 -104.0271 -4.0950 -1.6104 -0.9330

JOB |

Energies

Energy Value Units
SCF Done: -801.758077515 Eh
Zero-point correction 0.261300 Eh
Thermal correction to Energy 0.276495 Eh
Thermal correction to Enthalpy 0.277439 Eh
Thermal correction to Gibbs Free Energy 0.217125 Eh
Sum of electronic and zero-point Energies -801.496778 Eh
Sum of electronic and thermal Energies -801.481583 Eh
Sum of electronic and thermal Enthalpies -801.480639 Eh
Sum of electronic and thermal Free Energies -801.540953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4736 2.1510 1.1197 3.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5006 -112.5944 -103.8279 4.2311 -0.6933 -0.6518

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