GENERAL INFO

Title: H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305571
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C26H30Cs2Cl2F2IN3OPdZn
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

JOB |

Energies

Energy Value Units
SCF Done: -4610.58680997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1419 3.8287 7.1741 8.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.7815 -318.7827 -332.1853 53.8282 67.5346 -30.5555

JOB |

Energies

Energy Value Units
SCF Done: -4610.58680997 Eh
Zero-point correction 0.524775 Eh
Thermal correction to Energy 0.569913 Eh
Thermal correction to Enthalpy 0.570857 Eh
Thermal correction to Gibbs Free Energy 0.435205 Eh
Sum of electronic and zero-point Energies -4610.062035 Eh
Sum of electronic and thermal Energies -4610.016897 Eh
Sum of electronic and thermal Enthalpies -4610.015953 Eh
Sum of electronic and thermal Free Energies -4610.151605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1419 3.8287 7.1741 8.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.7815 -318.7827 -332.1853 53.8282 67.5346 -30.5555

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