GENERAL INFO

Title: /functional_selection geo_opt_camb3lyp_3h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311906
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C32H23NO4
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1588.33735366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6671 -3.2099 -1.7573 9.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.9699 -191.7211 -211.1003 -13.9530 9.5311 2.6646

JOB |

Energies

Energy Value Units
SCF Done: -1588.33735366 Eh
Zero-point correction 0.472026 Eh
Thermal correction to Energy 0.502166 Eh
Thermal correction to Enthalpy 0.503110 Eh
Thermal correction to Gibbs Free Energy 0.407775 Eh
Sum of electronic and zero-point Energies -1587.865328 Eh
Sum of electronic and thermal Energies -1587.835188 Eh
Sum of electronic and thermal Enthalpies -1587.834243 Eh
Sum of electronic and thermal Free Energies -1587.929579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6671 -3.2099 -1.7573 9.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.9699 -191.7211 -211.1003 -13.9530 9.5311 2.6646

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