GENERAL INFO

Title: /vacuum/complexes bpinconh35
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 19 B 1 Co 1 N 5 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.265738308 Eh
Zero-point correction 0.272188 Eh
Thermal correction to Energy 0.290042 Eh
Thermal correction to Enthalpy 0.290986 Eh
Thermal correction to Gibbs Free Energy 0.227508 Eh
Sum of electronic and zero-point Energies -681.993550 Eh
Sum of electronic and thermal Energies -681.975696 Eh
Sum of electronic and thermal Enthalpies -681.974752 Eh
Sum of electronic and thermal Free Energies -682.038231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8429 0.0145 0.0094 6.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5761 -45.4370 -42.6891 0.0107 0.0623 -0.5514

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