GENERAL INFO

Title: /B3LYP 2_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479001
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C11HB12N11
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: -1321.35802218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 -1.7462 1.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.8053 -300.8034 -273.7837 -0.0006 -0.0003 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1321.35802218 Eh
Zero-point correction 0.166347 Eh
Thermal correction to Energy 0.197186 Eh
Thermal correction to Enthalpy 0.198130 Eh
Thermal correction to Gibbs Free Energy 0.106747 Eh
Sum of electronic and zero-point Energies -1321.191675 Eh
Sum of electronic and thermal Energies -1321.160836 Eh
Sum of electronic and thermal Enthalpies -1321.159892 Eh
Sum of electronic and thermal Free Energies -1321.251275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 -1.7462 1.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.8053 -300.8034 -273.7837 -0.0006 -0.0003 0.0010

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