GENERAL INFO

Title: /vacuum/complexes h2cucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 2 Cu 1 N 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -291.384261531 Eh
Zero-point correction 0.022075 Eh
Thermal correction to Energy 0.027160 Eh
Thermal correction to Enthalpy 0.028104 Eh
Thermal correction to Gibbs Free Energy -0.003299 Eh
Sum of electronic and zero-point Energies -291.362186 Eh
Sum of electronic and thermal Energies -291.357102 Eh
Sum of electronic and thermal Enthalpies -291.356158 Eh
Sum of electronic and thermal Free Energies -291.387561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 7.8210 7.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8078 -25.4019 -30.6990 0.0000 0.0000 0.0000

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