GENERAL INFO

Title: /Geometry_benchmark SubPc-M06-2X
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5169
Program: Gaussian 16 ES64L-G16RevC.01
Author: Escayola, Silvia
Formula: C24H12BClN6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1735.45976265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 -4.6606 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5480 -162.5586 -199.6421 -0.0009 -0.0027 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1735.46706584 Eh
Zero-point correction 0.321740 Eh
Thermal correction to Energy 0.342093 Eh
Thermal correction to Enthalpy 0.343038 Eh
Thermal correction to Gibbs Free Energy 0.273462 Eh
Sum of electronic and zero-point Energies -1735.145326 Eh
Sum of electronic and thermal Energies -1735.124972 Eh
Sum of electronic and thermal Enthalpies -1735.124028 Eh
Sum of electronic and thermal Free Energies -1735.193604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 -4.6584 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5833 -162.5939 -199.6556 -0.0009 -0.0028 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License