GENERAL INFO

Title: /vacuum/complexes fenilomecunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 16 Cu 1 N 3 O 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -713.063304583 Eh
Zero-point correction 0.239079 Eh
Thermal correction to Energy 0.256606 Eh
Thermal correction to Enthalpy 0.257551 Eh
Thermal correction to Gibbs Free Energy 0.191424 Eh
Sum of electronic and zero-point Energies -712.824225 Eh
Sum of electronic and thermal Energies -712.806698 Eh
Sum of electronic and thermal Enthalpies -712.805754 Eh
Sum of electronic and thermal Free Energies -712.871881 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3140 1.3908 1.2906 11.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2151 -57.6865 -70.9795 -5.4367 -5.2671 -2.6356

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