GENERAL INFO

Title: /vacuum/complexes bpincucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 B 1 Cu 1 N 1 O 2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -544.306844481 Eh
Zero-point correction 0.076282 Eh
Thermal correction to Energy 0.085102 Eh
Thermal correction to Enthalpy 0.086047 Eh
Thermal correction to Gibbs Free Energy 0.040686 Eh
Sum of electronic and zero-point Energies -544.230562 Eh
Sum of electronic and thermal Energies -544.221742 Eh
Sum of electronic and thermal Enthalpies -544.220798 Eh
Sum of electronic and thermal Free Energies -544.266159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8706 0.0001 -0.0020 10.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4005 -63.3599 -56.9826 -0.0010 -0.0219 0.5425

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