GENERAL INFO

Title: /geo_opt 3b_prep_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311887
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C31H22O
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: -1269.49258896 Eh

Spin

S^2

S**2 before annihilation = 2.0177

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 -1.0800 -0.0010 1.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7395 -165.1746 -189.0456 10.7758 1.7233 -4.8024

JOB |

Energies

Energy Value Units
SCF Done: -1269.49258896 Eh
Zero-point correction 0.434066 Eh
Thermal correction to Energy 0.459097 Eh
Thermal correction to Enthalpy 0.460041 Eh
Thermal correction to Gibbs Free Energy 0.377101 Eh
Sum of electronic and zero-point Energies -1269.058523 Eh
Sum of electronic and thermal Energies -1269.033492 Eh
Sum of electronic and thermal Enthalpies -1269.032548 Eh
Sum of electronic and thermal Free Energies -1269.115488 Eh

Spin

S^2

S**2 before annihilation = 2.0177

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 -1.0800 -0.0010 1.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7395 -165.1746 -189.0456 10.7758 1.7233 -4.8024

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