GENERAL INFO

Title: 000272282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171379
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: -801.736322259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 2.1430 -0.0930 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1046 -97.3453 -115.7268 6.5770 0.2753 -0.2179

JOB |

Energies

Energy Value Units
SCF Done: -801.736317587 Eh
Zero-point correction 0.261679 Eh
Thermal correction to Energy 0.276227 Eh
Thermal correction to Enthalpy 0.277171 Eh
Thermal correction to Gibbs Free Energy 0.219489 Eh
Sum of electronic and zero-point Energies -801.474639 Eh
Sum of electronic and thermal Energies -801.460090 Eh
Sum of electronic and thermal Enthalpies -801.459146 Eh
Sum of electronic and thermal Free Energies -801.516828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0426 -2.1432 -0.0820 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2029 -97.4020 -115.7335 6.5014 -0.3217 0.0301

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