GENERAL INFO

Title: /vacuum/complexes fenilcltame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 10 H 16 Cl 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: -907.920083517 Eh
Zero-point correction 0.222110 Eh
Thermal correction to Energy 0.239361 Eh
Thermal correction to Enthalpy 0.240305 Eh
Thermal correction to Gibbs Free Energy 0.175566 Eh
Sum of electronic and zero-point Energies -907.697973 Eh
Sum of electronic and thermal Energies -907.680722 Eh
Sum of electronic and thermal Enthalpies -907.679778 Eh
Sum of electronic and thermal Free Energies -907.744517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2216 0.0000 0.0000 0.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7508 -98.4475 -107.8648 0.0000 -0.0001 0.0013

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