GENERAL INFO

Title: /vacuum/complexes ftame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 F 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -316.590199295 Eh
Zero-point correction 0.144528 Eh
Thermal correction to Energy 0.156135 Eh
Thermal correction to Enthalpy 0.157079 Eh
Thermal correction to Gibbs Free Energy 0.107583 Eh
Sum of electronic and zero-point Energies -316.445672 Eh
Sum of electronic and thermal Energies -316.434065 Eh
Sum of electronic and thermal Enthalpies -316.433120 Eh
Sum of electronic and thermal Free Energies -316.482616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.5704 0.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4052 -60.4038 -62.8735 0.0001 -0.0004 0.0004

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