GENERAL INFO

Title: /Geometry_benchmark SubPc-LC-wHPBE
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5167
Program: Gaussian 16 ES64L-G16RevC.01
Author: Escayola, Silvia
Formula: C24H12BClN6
Calculation type: Geometry optimization Minimum
Method(s): RLC-wHPBE
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: -1734.83862968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -4.4530 4.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9377 -160.9400 -196.9446 -0.0003 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1734.83875195 Eh
Zero-point correction 0.324880 Eh
Thermal correction to Energy 0.345042 Eh
Thermal correction to Enthalpy 0.345986 Eh
Thermal correction to Gibbs Free Energy 0.276777 Eh
Sum of electronic and zero-point Energies -1734.513872 Eh
Sum of electronic and thermal Energies -1734.493710 Eh
Sum of electronic and thermal Enthalpies -1734.492766 Eh
Sum of electronic and thermal Free Energies -1734.561975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -4.4523 4.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9435 -160.9460 -196.9494 -0.0004 0.0004 0.0002

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