GENERAL INFO

Title: /vacuum/complexes bpincuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 B 1 Cu 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: -491.315726655 Eh
Zero-point correction 0.102251 Eh
Thermal correction to Energy 0.111290 Eh
Thermal correction to Enthalpy 0.112234 Eh
Thermal correction to Gibbs Free Energy 0.065547 Eh
Sum of electronic and zero-point Energies -491.213476 Eh
Sum of electronic and thermal Energies -491.204436 Eh
Sum of electronic and thermal Enthalpies -491.203492 Eh
Sum of electronic and thermal Free Energies -491.250180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1660 0.0001 0.0005 7.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4036 -61.4909 -54.9777 -0.0003 0.0011 0.5586

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