GENERAL INFO

Title: 000252665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159018
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: -876.942258329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7855 -0.4520 -0.1539 3.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1202 -121.6144 -124.5754 18.8916 1.5496 0.5415

JOB |

Energies

Energy Value Units
SCF Done: -876.942256614 Eh
Zero-point correction 0.263624 Eh
Thermal correction to Energy 0.281536 Eh
Thermal correction to Enthalpy 0.282480 Eh
Thermal correction to Gibbs Free Energy 0.214555 Eh
Sum of electronic and zero-point Energies -876.678633 Eh
Sum of electronic and thermal Energies -876.660720 Eh
Sum of electronic and thermal Enthalpies -876.659776 Eh
Sum of electronic and thermal Free Energies -876.727702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7877 -0.4345 0.1469 3.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4748 -121.2900 -124.6172 -19.7547 -0.9181 -0.1576

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