GENERAL INFO

Title: /geo_opt 3l_prep_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311860
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C38H23NO2
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: -1666.66370097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9130 -0.8066 0.0387 7.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.1481 -207.4327 -238.9868 -2.7592 -1.0748 4.6409

JOB |

Energies

Energy Value Units
SCF Done: -1666.66370097 Eh
Zero-point correction 0.496935 Eh
Thermal correction to Energy 0.528857 Eh
Thermal correction to Enthalpy 0.529802 Eh
Thermal correction to Gibbs Free Energy 0.428281 Eh
Sum of electronic and zero-point Energies -1666.166766 Eh
Sum of electronic and thermal Energies -1666.134844 Eh
Sum of electronic and thermal Enthalpies -1666.133899 Eh
Sum of electronic and thermal Free Energies -1666.235420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9130 -0.8066 0.0387 7.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.1481 -207.4327 -238.9868 -2.7592 -1.0748 4.6409

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