GENERAL INFO

Title: /vacuum/metal_frag nipf33b3lyp_noNe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 9 Ni 1 P 3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2093.97864679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1009 0.0013 0.0000 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1090 -105.2592 -105.2741 -0.0049 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2093.97864679 Eh
Zero-point correction 0.029692 Eh
Thermal correction to Energy 0.043751 Eh
Thermal correction to Enthalpy 0.044695 Eh
Thermal correction to Gibbs Free Energy -0.013976 Eh
Sum of electronic and zero-point Energies -2093.948955 Eh
Sum of electronic and thermal Energies -2093.934896 Eh
Sum of electronic and thermal Enthalpies -2093.933952 Eh
Sum of electronic and thermal Free Energies -2093.992622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1004 0.0029 0.0000 0.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1034 -105.2481 -105.2719 -0.0040 0.0000 0.0000

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