GENERAL INFO

Title: /vacuum/complexes brznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Br 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -280.505253667 Eh
Zero-point correction 0.036618 Eh
Thermal correction to Energy 0.041753 Eh
Thermal correction to Enthalpy 0.042697 Eh
Thermal correction to Gibbs Free Energy 0.007149 Eh
Sum of electronic and zero-point Energies -280.468636 Eh
Sum of electronic and thermal Energies -280.463501 Eh
Sum of electronic and thermal Enthalpies -280.462556 Eh
Sum of electronic and thermal Free Energies -280.498105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.8653 0.0000 2.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8256 -38.9343 -35.8255 -0.0002 0.0000 0.0000

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