GENERAL INFO

Title: /B3LYP 3_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478991
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CH2B11I10
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3291.57969643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0016 2.4414 2.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.0140 -376.0147 -362.3059 -0.0010 -0.0008 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -3291.57969643 Eh
Zero-point correction 0.083372 Eh
Thermal correction to Energy 0.109983 Eh
Thermal correction to Enthalpy 0.110927 Eh
Thermal correction to Gibbs Free Energy 0.017757 Eh
Sum of electronic and zero-point Energies -3291.496324 Eh
Sum of electronic and thermal Energies -3291.469713 Eh
Sum of electronic and thermal Enthalpies -3291.468769 Eh
Sum of electronic and thermal Free Energies -3291.561939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0016 2.4414 2.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.0140 -376.0146 -362.3059 -0.0010 -0.0008 0.0025

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