GENERAL INFO

Title: /vacuum/complexes pf3tame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 F 3 P 1 Ta 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: -857.368236423 Eh
Zero-point correction 0.152839 Eh
Thermal correction to Energy 0.168586 Eh
Thermal correction to Enthalpy 0.169531 Eh
Thermal correction to Gibbs Free Energy 0.108069 Eh
Sum of electronic and zero-point Energies -857.215397 Eh
Sum of electronic and thermal Energies -857.199650 Eh
Sum of electronic and thermal Enthalpies -857.198706 Eh
Sum of electronic and thermal Free Energies -857.260168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4726 0.0295 0.0049 0.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0799 -72.3381 -72.3432 0.0031 -0.0075 -0.0014

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