GENERAL INFO

Title: /CAM-B3LYP_optimizations ZnPhthalocyanine_(Pc)_CAM-B3LYP_cc-pvtz
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5159
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C32H16N8Zn
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 D4H NOp 16

JOB |

Energies

Energy Value Units
SCF Done: -3446.43419469 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3446.43419557 Eh
Zero-point correction 0.418602 Eh
Thermal correction to Energy 0.446086 Eh
Thermal correction to Enthalpy 0.447030 Eh
Thermal correction to Gibbs Free Energy 0.363505 Eh
Sum of electronic and zero-point Energies -3446.015594 Eh
Sum of electronic and thermal Energies -3445.988110 Eh
Sum of electronic and thermal Enthalpies -3445.987166 Eh
Sum of electronic and thermal Free Energies -3446.070691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5275 -210.5275 -245.3080 0.0000 0.0000 0.0000

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