GENERAL INFO

Title: /B3LYP 3_C3H5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478968
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6B11I10
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: -3408.36005257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 0.1087 -2.0818 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.8864 -393.7008 -385.6836 0.2804 0.1742 -0.1193

JOB |

Energies

Energy Value Units
SCF Done: -3408.36005257 Eh
Zero-point correction 0.145114 Eh
Thermal correction to Energy 0.175741 Eh
Thermal correction to Enthalpy 0.176685 Eh
Thermal correction to Gibbs Free Energy 0.075151 Eh
Sum of electronic and zero-point Energies -3408.214939 Eh
Sum of electronic and thermal Energies -3408.184312 Eh
Sum of electronic and thermal Enthalpies -3408.183368 Eh
Sum of electronic and thermal Free Energies -3408.284902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 0.1087 -2.0818 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.8864 -393.7008 -385.6836 0.2804 0.1742 -0.1193

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