GENERAL INFO

Title: /vacuum/complexes pf3agnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 F 3 N 2 P 1 Ag 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: -1014.03369324 Eh
Zero-point correction 0.084358 Eh
Thermal correction to Energy 0.095518 Eh
Thermal correction to Enthalpy 0.096463 Eh
Thermal correction to Gibbs Free Energy 0.041720 Eh
Sum of electronic and zero-point Energies -1013.949335 Eh
Sum of electronic and thermal Energies -1013.938175 Eh
Sum of electronic and thermal Enthalpies -1013.937231 Eh
Sum of electronic and thermal Free Energies -1013.991973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0059 -0.0063 0.0045 7.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2322 -59.9752 -76.0597 -0.0182 -0.0486 -0.0060

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