GENERAL INFO

Title: 000265733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166392
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: -876.952715368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9149 2.2842 3.2946 4.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0298 -115.2042 -109.0738 9.0431 -4.6203 -4.9291

JOB |

Energies

Energy Value Units
SCF Done: -876.952683153 Eh
Zero-point correction 0.266340 Eh
Thermal correction to Energy 0.282592 Eh
Thermal correction to Enthalpy 0.283536 Eh
Thermal correction to Gibbs Free Energy 0.221804 Eh
Sum of electronic and zero-point Energies -876.686343 Eh
Sum of electronic and thermal Energies -876.670091 Eh
Sum of electronic and thermal Enthalpies -876.669147 Eh
Sum of electronic and thermal Free Energies -876.730879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1175 2.1227 -3.2783 4.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5430 -113.9310 -109.5272 -8.6234 -4.7071 4.9050

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