GENERAL INFO

Title: Cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315520
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C61H53N2O2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3421.77199458 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6128 -3.4487 0.8210 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.5932 -346.7649 -381.8437 20.3487 15.7661 -10.0405

JOB |

Energies

Energy Value Units
SCF Done: -3421.77199458 Eh
Zero-point correction 0.992292 Eh
Thermal correction to Energy 1.049869 Eh
Thermal correction to Enthalpy 1.050813 Eh
Thermal correction to Gibbs Free Energy 0.900473 Eh
Sum of electronic and zero-point Energies -3420.779703 Eh
Sum of electronic and thermal Energies -3420.722126 Eh
Sum of electronic and thermal Enthalpies -3420.721181 Eh
Sum of electronic and thermal Free Energies -3420.871521 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6128 -3.4487 0.8210 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.5932 -346.7650 -381.8438 20.3487 15.7661 -10.0406

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