GENERAL INFO

Title: B_Reg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305584
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: -1384.65132039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4484 10.2052 2.1025 12.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3804 -183.3711 -175.4497 -9.5522 1.6883 -8.5853

JOB |

Energies

Energy Value Units
SCF Done: -1384.65132039 Eh
Zero-point correction 0.393671 Eh
Thermal correction to Energy 0.418652 Eh
Thermal correction to Enthalpy 0.419596 Eh
Thermal correction to Gibbs Free Energy 0.335805 Eh
Sum of electronic and zero-point Energies -1384.257649 Eh
Sum of electronic and thermal Energies -1384.232668 Eh
Sum of electronic and thermal Enthalpies -1384.231724 Eh
Sum of electronic and thermal Free Energies -1384.315516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4484 10.2052 2.1025 12.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3805 -183.3711 -175.4497 -9.5522 1.6883 -8.5853

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