GENERAL INFO

Title: /geo_opt 3f_prep_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311871
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C30H19NO2
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: -1359.46867584 Eh

Spin

S^2

S**2 before annihilation = 2.0222

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0633 1.2955 -0.0121 8.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0780 -167.7676 -190.2593 -10.1467 2.1481 -4.7313

JOB |

Energies

Energy Value Units
SCF Done: -1359.46867584 Eh
Zero-point correction 0.403769 Eh
Thermal correction to Energy 0.428872 Eh
Thermal correction to Enthalpy 0.429816 Eh
Thermal correction to Gibbs Free Energy 0.345635 Eh
Sum of electronic and zero-point Energies -1359.064907 Eh
Sum of electronic and thermal Energies -1359.039804 Eh
Sum of electronic and thermal Enthalpies -1359.038859 Eh
Sum of electronic and thermal Free Energies -1359.123041 Eh

Spin

S^2

S**2 before annihilation = 2.0222

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0633 1.2955 -0.0121 8.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0780 -167.7677 -190.2593 -10.1467 2.1481 -4.7313

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