GENERAL INFO

Title: /vacuum/complexes bpinznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 7 B 1 N 1 O 2 Zn 1
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: -537.512313804 Eh
Zero-point correction 0.109740 Eh
Thermal correction to Energy 0.118855 Eh
Thermal correction to Enthalpy 0.119799 Eh
Thermal correction to Gibbs Free Energy 0.072517 Eh
Sum of electronic and zero-point Energies -537.402574 Eh
Sum of electronic and thermal Energies -537.393459 Eh
Sum of electronic and thermal Enthalpies -537.392515 Eh
Sum of electronic and thermal Free Energies -537.439797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6591 0.0096 -0.0016 7.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
9.8657 -48.1396 -43.2872 0.0081 -0.0063 0.0113

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