GENERAL INFO

Title: /geo_opt 3c_prep_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311884
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C32H25N
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

JOB |

Energies

Energy Value Units
SCF Done: -1288.95433482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2715 -0.2993 0.3367 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7777 -174.3785 -197.2524 -5.1323 3.6066 4.5040

JOB |

Energies

Energy Value Units
SCF Done: -1288.95433482 Eh
Zero-point correction 0.476582 Eh
Thermal correction to Energy 0.503383 Eh
Thermal correction to Enthalpy 0.504327 Eh
Thermal correction to Gibbs Free Energy 0.418060 Eh
Sum of electronic and zero-point Energies -1288.477752 Eh
Sum of electronic and thermal Energies -1288.450952 Eh
Sum of electronic and thermal Enthalpies -1288.450008 Eh
Sum of electronic and thermal Free Energies -1288.536275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2715 -0.2993 0.3366 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7777 -174.3785 -197.2524 -5.1323 3.6066 4.5040

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