GENERAL INFO

Title: A_Reg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305586
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H23IN2OPd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -1384.64031426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8607 6.1269 0.4197 9.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1240 -184.7865 -178.6570 -15.5381 1.1942 -5.2754

JOB |

Energies

Energy Value Units
SCF Done: -1384.64031426 Eh
Zero-point correction 0.392041 Eh
Thermal correction to Energy 0.417752 Eh
Thermal correction to Enthalpy 0.418696 Eh
Thermal correction to Gibbs Free Energy 0.332627 Eh
Sum of electronic and zero-point Energies -1384.248274 Eh
Sum of electronic and thermal Energies -1384.222562 Eh
Sum of electronic and thermal Enthalpies -1384.221618 Eh
Sum of electronic and thermal Free Energies -1384.307687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8607 6.1269 0.4197 9.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1241 -184.7865 -178.6570 -15.5381 1.1943 -5.2754

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