GENERAL INFO

Title: /vacuum/complexes cocucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -403.556930549 Eh
Zero-point correction 0.015352 Eh
Thermal correction to Energy 0.021502 Eh
Thermal correction to Enthalpy 0.022446 Eh
Thermal correction to Gibbs Free Energy -0.012981 Eh
Sum of electronic and zero-point Energies -403.541578 Eh
Sum of electronic and thermal Energies -403.535429 Eh
Sum of electronic and thermal Enthalpies -403.534484 Eh
Sum of electronic and thermal Free Energies -403.569912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -7.3470 7.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7863 -33.7863 -51.7630 0.0000 0.0000 0.0000

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