GENERAL INFO

Title: /vacuum/complexes bpincunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 13 B 1 Cu 1 N 3 O 2
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: -620.898449727 Eh
Zero-point correction 0.186818 Eh
Thermal correction to Energy 0.201911 Eh
Thermal correction to Enthalpy 0.202855 Eh
Thermal correction to Gibbs Free Energy 0.141054 Eh
Sum of electronic and zero-point Energies -620.711632 Eh
Sum of electronic and thermal Energies -620.696539 Eh
Sum of electronic and thermal Enthalpies -620.695594 Eh
Sum of electronic and thermal Free Energies -620.757396 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1299 -0.0398 0.6544 6.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4077 -41.7054 -54.8425 0.0446 1.3895 -0.5928

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