GENERAL INFO

Title: A_Dia
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305583
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: -1384.63363977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0889 -4.3448 -1.0802 6.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4877 -187.3594 -187.7852 -7.2184 -6.5853 12.5217

JOB |

Energies

Energy Value Units
SCF Done: -1384.63363977 Eh
Zero-point correction 0.392253 Eh
Thermal correction to Energy 0.417938 Eh
Thermal correction to Enthalpy 0.418882 Eh
Thermal correction to Gibbs Free Energy 0.332080 Eh
Sum of electronic and zero-point Energies -1384.241386 Eh
Sum of electronic and thermal Energies -1384.215702 Eh
Sum of electronic and thermal Enthalpies -1384.214757 Eh
Sum of electronic and thermal Free Energies -1384.301559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0889 -4.3449 -1.0802 6.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4875 -187.3593 -187.7851 -7.2183 -6.5853 12.5217

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