GENERAL INFO

Title: /B3LYP 1_C3H5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478976
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C3H5B12I11
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: -3692.42341771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3233 -0.1577 0.7594 0.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.7933 -455.5591 -455.4332 -0.4615 1.6315 0.2339

JOB |

Energies

Energy Value Units
SCF Done: -3692.42341771 Eh
Zero-point correction 0.133675 Eh
Thermal correction to Energy 0.166320 Eh
Thermal correction to Enthalpy 0.167265 Eh
Thermal correction to Gibbs Free Energy 0.060762 Eh
Sum of electronic and zero-point Energies -3692.289743 Eh
Sum of electronic and thermal Energies -3692.257097 Eh
Sum of electronic and thermal Enthalpies -3692.256153 Eh
Sum of electronic and thermal Free Energies -3692.362656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3233 -0.1577 0.7594 0.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.7933 -455.5591 -455.4332 -0.4615 1.6315 0.2339

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