GENERAL INFO

Title: /geo_opt 3c_prep_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311883
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C32H25N
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1288.92497722 Eh

Spin

S^2

S**2 before annihilation = 2.0198

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2493 -0.2233 -0.1127 4.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1162 -177.0800 -197.6558 -5.0102 1.0907 4.6836

JOB |

Energies

Energy Value Units
SCF Done: -1288.92497722 Eh
Zero-point correction 0.474699 Eh
Thermal correction to Energy 0.501689 Eh
Thermal correction to Enthalpy 0.502634 Eh
Thermal correction to Gibbs Free Energy 0.414834 Eh
Sum of electronic and zero-point Energies -1288.450278 Eh
Sum of electronic and thermal Energies -1288.423288 Eh
Sum of electronic and thermal Enthalpies -1288.422344 Eh
Sum of electronic and thermal Free Energies -1288.510143 Eh

Spin

S^2

S**2 before annihilation = 2.0198

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2493 -0.2233 -0.1127 4.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1162 -177.0800 -197.6558 -5.0102 1.0907 4.6836

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