GENERAL INFO

Title: /vacuum/complexes pf3znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 F 3 P 1 Zn 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: -907.766142386 Eh
Zero-point correction 0.046020 Eh
Thermal correction to Energy 0.054918 Eh
Thermal correction to Enthalpy 0.055863 Eh
Thermal correction to Gibbs Free Energy 0.009030 Eh
Sum of electronic and zero-point Energies -907.720123 Eh
Sum of electronic and thermal Energies -907.711224 Eh
Sum of electronic and thermal Enthalpies -907.710280 Eh
Sum of electronic and thermal Free Energies -907.757112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8153 0.0014 -0.0003 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9988 -43.7313 -43.7314 -0.0019 0.0004 0.0001

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