GENERAL INFO

Title: /vacuum/complexes fenilznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 8 N 1 Zn 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -515.145973277 Eh
Zero-point correction 0.129640 Eh
Thermal correction to Energy 0.138505 Eh
Thermal correction to Enthalpy 0.139449 Eh
Thermal correction to Gibbs Free Energy 0.093728 Eh
Sum of electronic and zero-point Energies -515.016333 Eh
Sum of electronic and thermal Energies -515.007469 Eh
Sum of electronic and thermal Enthalpies -515.006524 Eh
Sum of electronic and thermal Free Energies -515.052245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -10.0052 0.0000 10.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6236 2.2174 -55.0747 0.0468 0.0000 0.0000

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