GENERAL INFO

Title: /vacuum/complexes bragnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 Br 1 N 2 Ag 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -386.693897876 Eh
Zero-point correction 0.074595 Eh
Thermal correction to Energy 0.082247 Eh
Thermal correction to Enthalpy 0.083191 Eh
Thermal correction to Gibbs Free Energy 0.038789 Eh
Sum of electronic and zero-point Energies -386.619303 Eh
Sum of electronic and thermal Energies -386.611651 Eh
Sum of electronic and thermal Enthalpies -386.610707 Eh
Sum of electronic and thermal Free Energies -386.655109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6832 0.0000 -0.0012 12.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7138 -53.3820 -68.4121 0.0000 -0.0014 0.0001

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