GENERAL INFO

Title: /CAM-B3LYP_optimizations Subporphyrin_(SubP)_CAM-B3LYP_cc-pvtz
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5155
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C15H9BClN3
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

JOB |

Energies

Energy Value Units
SCF Done: -1226.32338777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0092 -5.3290 5.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3805 -103.3779 -132.8068 0.0033 0.0356 0.0860

JOB |

Energies

Energy Value Units
SCF Done: -1226.32338777 Eh
Zero-point correction 0.215948 Eh
Thermal correction to Energy 0.228498 Eh
Thermal correction to Enthalpy 0.229442 Eh
Thermal correction to Gibbs Free Energy 0.177461 Eh
Sum of electronic and zero-point Energies -1226.107440 Eh
Sum of electronic and thermal Energies -1226.094890 Eh
Sum of electronic and thermal Enthalpies -1226.093946 Eh
Sum of electronic and thermal Free Energies -1226.145927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0092 -5.3290 5.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3804 -103.3779 -132.8068 0.0032 0.0356 0.0860

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