GENERAL INFO

Title: /CAM-B3LYP_optimizations ZnSubporphyrin_(ZnSubP)_CAM-B3LYP_cc-pvtz
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5156
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C15H9N3Zn
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: -2520.61683422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3729 0.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7576 -113.7576 -108.2385 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2520.61683422 Eh
Zero-point correction 0.206424 Eh
Thermal correction to Energy 0.218852 Eh
Thermal correction to Enthalpy 0.219796 Eh
Thermal correction to Gibbs Free Energy 0.169464 Eh
Sum of electronic and zero-point Energies -2520.410410 Eh
Sum of electronic and thermal Energies -2520.397982 Eh
Sum of electronic and thermal Enthalpies -2520.397038 Eh
Sum of electronic and thermal Free Energies -2520.447370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.3729 0.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7575 -113.7575 -108.2385 -0.0000 -0.0000 0.0000

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