GENERAL INFO

Title: 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337416
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C18H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -953.568483812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2025 0.7787 11.4781 13.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9718 -110.8009 -130.8604 6.1394 20.9278 -11.2373

JOB |

Energies

Energy Value Units
SCF Done: -953.568483812 Eh
Zero-point correction 0.302247 Eh
Thermal correction to Energy 0.322845 Eh
Thermal correction to Enthalpy 0.323789 Eh
Thermal correction to Gibbs Free Energy 0.249342 Eh
Sum of electronic and zero-point Energies -953.266237 Eh
Sum of electronic and thermal Energies -953.245639 Eh
Sum of electronic and thermal Enthalpies -953.244694 Eh
Sum of electronic and thermal Free Energies -953.319142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2025 0.7787 11.4781 13.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9717 -110.8009 -130.8604 6.1394 20.9277 -11.2373

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