GENERAL INFO

Title: /geo_opt 3k_prep_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311861
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C39H26O
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: -1576.65345980 Eh

Spin

S^2

S**2 before annihilation = 2.0224

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5897 -1.3030 0.0878 1.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3734 -207.1360 -238.0379 -13.6794 -0.6897 4.5964

JOB |

Energies

Energy Value Units
SCF Done: -1576.65345980 Eh
Zero-point correction 0.525340 Eh
Thermal correction to Energy 0.557242 Eh
Thermal correction to Enthalpy 0.558186 Eh
Thermal correction to Gibbs Free Energy 0.456932 Eh
Sum of electronic and zero-point Energies -1576.128120 Eh
Sum of electronic and thermal Energies -1576.096218 Eh
Sum of electronic and thermal Enthalpies -1576.095274 Eh
Sum of electronic and thermal Free Energies -1576.196528 Eh

Spin

S^2

S**2 before annihilation = 2.0224

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5897 -1.3030 0.0878 1.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3734 -207.1360 -238.0379 -13.6794 -0.6897 4.5964

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