GENERAL INFO

Title: /vacuum/complexes fpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 1 P 1 Pd 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -571.020656343 Eh
Zero-point correction 0.027980 Eh
Thermal correction to Energy 0.033368 Eh
Thermal correction to Enthalpy 0.034313 Eh
Thermal correction to Gibbs Free Energy -0.001396 Eh
Sum of electronic and zero-point Energies -570.992677 Eh
Sum of electronic and thermal Energies -570.987288 Eh
Sum of electronic and thermal Enthalpies -570.986344 Eh
Sum of electronic and thermal Free Energies -571.022052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8577 2.4520 4.8172 5.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9504 -49.4340 -59.3965 2.6423 5.1891 -6.8483

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