GENERAL INFO

Title: /geo_opt 3e_prep_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311876
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C31H19N
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: -1247.25240662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4332 2.0266 0.0168 6.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5280 -160.9873 -185.7263 -14.1936 2.1608 -4.4766

JOB |

Energies

Energy Value Units
SCF Done: -1247.25240662 Eh
Zero-point correction 0.401780 Eh
Thermal correction to Energy 0.426008 Eh
Thermal correction to Enthalpy 0.426952 Eh
Thermal correction to Gibbs Free Energy 0.346380 Eh
Sum of electronic and zero-point Energies -1246.850627 Eh
Sum of electronic and thermal Energies -1246.826398 Eh
Sum of electronic and thermal Enthalpies -1246.825454 Eh
Sum of electronic and thermal Free Energies -1246.906027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4332 2.0266 0.0168 6.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5279 -160.9873 -185.7263 -14.1936 2.1608 -4.4766

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