GENERAL INFO

Title: /vacuum/complexes feniltame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 10 H 17 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: -448.325105813 Eh
Zero-point correction 0.231660 Eh
Thermal correction to Energy 0.247739 Eh
Thermal correction to Enthalpy 0.248683 Eh
Thermal correction to Gibbs Free Energy 0.187144 Eh
Sum of electronic and zero-point Energies -448.093446 Eh
Sum of electronic and thermal Energies -448.077367 Eh
Sum of electronic and thermal Enthalpies -448.076423 Eh
Sum of electronic and thermal Free Energies -448.137962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2389 0.0000 0.0000 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3718 -88.1053 -96.6917 0.0000 0.0000 0.0010

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