GENERAL INFO

Title: /B3LYP 2_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478988
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C11B12IN11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1618.59541501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3183 -0.0000 -0.0001 8.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2332 -325.1616 -325.1568 -0.0004 -0.0019 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1618.59541501 Eh
Zero-point correction 0.157160 Eh
Thermal correction to Energy 0.189967 Eh
Thermal correction to Enthalpy 0.190911 Eh
Thermal correction to Gibbs Free Energy 0.093994 Eh
Sum of electronic and zero-point Energies -1618.438255 Eh
Sum of electronic and thermal Energies -1618.405448 Eh
Sum of electronic and thermal Enthalpies -1618.404504 Eh
Sum of electronic and thermal Free Energies -1618.501421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3183 -0.0000 -0.0001 8.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2331 -325.1616 -325.1569 -0.0003 -0.0019 0.0003

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