GENERAL INFO

Title: /B3LYP 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478996
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CHB11I10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3290.90394412 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0005 -2.5693 2.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.5136 -375.5145 -362.3212 0.0021 0.0003 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -3290.90394412 Eh
Zero-point correction 0.072664 Eh
Thermal correction to Energy 0.099258 Eh
Thermal correction to Enthalpy 0.100202 Eh
Thermal correction to Gibbs Free Energy 0.006167 Eh
Sum of electronic and zero-point Energies -3290.831280 Eh
Sum of electronic and thermal Energies -3290.804687 Eh
Sum of electronic and thermal Enthalpies -3290.803742 Eh
Sum of electronic and thermal Free Energies -3290.897777 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0005 -2.5693 2.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.5136 -375.5145 -362.3212 0.0021 0.0003 0.0018

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