GENERAL INFO

Title: E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305568
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: -4610.58856545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2730 3.6335 8.5540 9.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9153 -364.6414 -324.9625 -45.7615 -48.7258 -28.8847

JOB |

Energies

Energy Value Units
SCF Done: -4610.58856545 Eh
Zero-point correction 0.524172 Eh
Thermal correction to Energy 0.569506 Eh
Thermal correction to Enthalpy 0.570450 Eh
Thermal correction to Gibbs Free Energy 0.434931 Eh
Sum of electronic and zero-point Energies -4610.064393 Eh
Sum of electronic and thermal Energies -4610.019059 Eh
Sum of electronic and thermal Enthalpies -4610.018115 Eh
Sum of electronic and thermal Free Energies -4610.153634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2730 3.6335 8.5540 9.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9153 -364.6414 -324.9625 -45.7615 -48.7258 -28.8847

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