GENERAL INFO

Title: /vacuum/complexes nh3cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cu 1 N 2
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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -346.815332707 Eh
Zero-point correction 0.046756 Eh
Thermal correction to Energy 0.052688 Eh
Thermal correction to Enthalpy 0.053632 Eh
Thermal correction to Gibbs Free Energy 0.018882 Eh
Sum of electronic and zero-point Energies -346.768577 Eh
Sum of electronic and thermal Energies -346.762645 Eh
Sum of electronic and thermal Enthalpies -346.761701 Eh
Sum of electronic and thermal Free Energies -346.796451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 11.2207 11.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2307 -30.2307 -35.2335 0.0000 0.0000 0.0000

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