GENERAL INFO

Title: /B3LYP 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478999
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CB11I11
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: -3588.13194963 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0017 -1.0967 1.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.9298 -396.9291 -392.6124 -0.0001 0.0028 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3588.13194963 Eh
Zero-point correction 0.060988 Eh
Thermal correction to Energy 0.089650 Eh
Thermal correction to Enthalpy 0.090594 Eh
Thermal correction to Gibbs Free Energy -0.008507 Eh
Sum of electronic and zero-point Energies -3588.070962 Eh
Sum of electronic and thermal Energies -3588.042300 Eh
Sum of electronic and thermal Enthalpies -3588.041356 Eh
Sum of electronic and thermal Free Energies -3588.140457 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0017 -1.0967 1.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.9298 -396.9291 -392.6124 -0.0001 0.0028 0.0001

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