GENERAL INFO

Title: /vacuum/complexes h2ocucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 2 Cu 1 N 1 O 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: -366.657963855 Eh
Zero-point correction 0.032225 Eh
Thermal correction to Energy 0.038380 Eh
Thermal correction to Enthalpy 0.039324 Eh
Thermal correction to Gibbs Free Energy 0.003412 Eh
Sum of electronic and zero-point Energies -366.625739 Eh
Sum of electronic and thermal Energies -366.619584 Eh
Sum of electronic and thermal Enthalpies -366.618639 Eh
Sum of electronic and thermal Free Energies -366.654552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9099 10.4751 0.0000 10.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6718 -34.4668 -28.1186 3.6920 0.0000 0.0000

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