GENERAL INFO

Title: /geo_opt 3b_prep_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311888
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C31H22O
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: -1269.52351417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0969 -1.0347 -0.0350 1.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2553 -163.2838 -188.5131 11.6513 1.7599 -4.8060

JOB |

Energies

Energy Value Units
SCF Done: -1269.52351417 Eh
Zero-point correction 0.435988 Eh
Thermal correction to Energy 0.460978 Eh
Thermal correction to Enthalpy 0.461922 Eh
Thermal correction to Gibbs Free Energy 0.379764 Eh
Sum of electronic and zero-point Energies -1269.087526 Eh
Sum of electronic and thermal Energies -1269.062536 Eh
Sum of electronic and thermal Enthalpies -1269.061592 Eh
Sum of electronic and thermal Free Energies -1269.143750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0969 -1.0347 -0.0350 1.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2553 -163.2838 -188.5131 11.6513 1.7599 -4.8060

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