GENERAL INFO

Title: /CAM-B3LYP_optimizations Subphthalocyanine_(SubPc)_CAM-B3LYP_cc-pvtz
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5152
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C24H12BClN6
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -1735.28627806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -4.6043 4.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8755 -163.8755 -199.6916 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1735.28627806 Eh
Zero-point correction 0.322752 Eh
Thermal correction to Energy 0.342917 Eh
Thermal correction to Enthalpy 0.343861 Eh
Thermal correction to Gibbs Free Energy 0.275718 Eh
Sum of electronic and zero-point Energies -1734.963527 Eh
Sum of electronic and thermal Energies -1734.943361 Eh
Sum of electronic and thermal Enthalpies -1734.942417 Eh
Sum of electronic and thermal Free Energies -1735.010561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.6043 4.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8757 -163.8757 -199.6916 -0.0000 0.0000 0.0000

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