GENERAL INFO

Title: /B3LYP 4_C3H5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478967
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H5B11I11
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: -3705.58293985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5828 -0.0709 -3.0253 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.9033 -417.9973 -410.9457 -0.1537 2.0783 0.6283

JOB |

Energies

Energy Value Units
SCF Done: -3705.58293985 Eh
Zero-point correction 0.135191 Eh
Thermal correction to Energy 0.167520 Eh
Thermal correction to Enthalpy 0.168464 Eh
Thermal correction to Gibbs Free Energy 0.063373 Eh
Sum of electronic and zero-point Energies -3705.447749 Eh
Sum of electronic and thermal Energies -3705.415420 Eh
Sum of electronic and thermal Enthalpies -3705.414476 Eh
Sum of electronic and thermal Free Energies -3705.519567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5828 -0.0709 -3.0253 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.9033 -417.9973 -410.9457 -0.1537 2.0783 0.6283

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