GENERAL INFO

Title: /geo_opt 3f_prep_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311872
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C30H19NO2
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: -1359.50394928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0570 1.7564 0.0141 7.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3466 -166.7220 -189.7395 -8.9032 1.9155 -4.7806

JOB |

Energies

Energy Value Units
SCF Done: -1359.50394928 Eh
Zero-point correction 0.405866 Eh
Thermal correction to Energy 0.430876 Eh
Thermal correction to Enthalpy 0.431820 Eh
Thermal correction to Gibbs Free Energy 0.348728 Eh
Sum of electronic and zero-point Energies -1359.098083 Eh
Sum of electronic and thermal Energies -1359.073074 Eh
Sum of electronic and thermal Enthalpies -1359.072129 Eh
Sum of electronic and thermal Free Energies -1359.155221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0570 1.7564 0.0141 7.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3466 -166.7220 -189.7395 -8.9032 1.9155 -4.7806

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