GENERAL INFO

Title: /Geometry_benchmark SubPc-B3LYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5172
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C24H12BClN6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1735.95921497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -4.6466 4.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7662 -163.7812 -199.6279 0.0011 0.0014 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1735.95934345 Eh
Zero-point correction 0.318118 Eh
Thermal correction to Energy 0.338618 Eh
Thermal correction to Enthalpy 0.339562 Eh
Thermal correction to Gibbs Free Energy 0.269781 Eh
Sum of electronic and zero-point Energies -1735.641226 Eh
Sum of electronic and thermal Energies -1735.620726 Eh
Sum of electronic and thermal Enthalpies -1735.619782 Eh
Sum of electronic and thermal Free Energies -1735.689562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 -4.6456 4.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7742 -163.7892 -199.6340 0.0010 0.0014 -0.0023

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