GENERAL INFO

Title: /geo_opt 3l_prep_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311859
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C38H23NO2
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: -1666.62955335 Eh

Spin

S^2

S**2 before annihilation = 2.0227

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1384 -0.4052 0.0342 8.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.8424 -208.4475 -239.5809 -4.5748 -1.4010 4.6083

JOB |

Energies

Energy Value Units
SCF Done: -1666.62955335 Eh
Zero-point correction 0.494838 Eh
Thermal correction to Energy 0.526855 Eh
Thermal correction to Enthalpy 0.527799 Eh
Thermal correction to Gibbs Free Energy 0.425067 Eh
Sum of electronic and zero-point Energies -1666.134715 Eh
Sum of electronic and thermal Energies -1666.102698 Eh
Sum of electronic and thermal Enthalpies -1666.101754 Eh
Sum of electronic and thermal Free Energies -1666.204486 Eh

Spin

S^2

S**2 before annihilation = 2.0227

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1384 -0.4052 0.0342 8.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.8424 -208.4475 -239.5809 -4.5748 -1.4010 4.6083

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