GENERAL INFO

Title: 000293585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190441
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: -801.778209373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4695 0.0159 -0.0323 2.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9802 -97.2834 -115.6460 3.6784 0.3130 -0.4535

JOB |

Energies

Energy Value Units
SCF Done: -801.778208210 Eh
Zero-point correction 0.261803 Eh
Thermal correction to Energy 0.276840 Eh
Thermal correction to Enthalpy 0.277784 Eh
Thermal correction to Gibbs Free Energy 0.218379 Eh
Sum of electronic and zero-point Energies -801.516405 Eh
Sum of electronic and thermal Energies -801.501368 Eh
Sum of electronic and thermal Enthalpies -801.500424 Eh
Sum of electronic and thermal Free Energies -801.559829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4696 0.0345 0.0044 2.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6577 -97.3237 -115.6627 -3.5561 -0.0015 -0.0208

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