GENERAL INFO

Title: /vacuum/complexes heagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 He 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -375.926078502 Eh
Zero-point correction 0.075052 Eh
Thermal correction to Energy 0.082566 Eh
Thermal correction to Enthalpy 0.083510 Eh
Thermal correction to Gibbs Free Energy 0.041567 Eh
Sum of electronic and zero-point Energies -375.851026 Eh
Sum of electronic and thermal Energies -375.843513 Eh
Sum of electronic and thermal Enthalpies -375.842569 Eh
Sum of electronic and thermal Free Energies -375.884511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7993 0.0001 -0.0002 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6465 -33.1130 -49.4077 -0.0006 0.0003 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License