GENERAL INFO

Title: 000216670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.869534958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6209 2.2845 1.3074 5.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9475 -114.3042 -112.2143 -16.9060 5.6677 -4.6193

JOB |

Energies

Energy Value Units
SCF Done: -876.869559372 Eh
Zero-point correction 0.263058 Eh
Thermal correction to Energy 0.280035 Eh
Thermal correction to Enthalpy 0.280979 Eh
Thermal correction to Gibbs Free Energy 0.217576 Eh
Sum of electronic and zero-point Energies -876.606501 Eh
Sum of electronic and thermal Energies -876.589525 Eh
Sum of electronic and thermal Enthalpies -876.588580 Eh
Sum of electronic and thermal Free Energies -876.651983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5221 2.6245 -0.9739 5.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5516 -116.4344 -113.5157 15.8406 3.7772 2.7923

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