GENERAL INFO

Title: /123 123_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476681
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H29BIN
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1270.39391753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4783 0.5266 4.8909 8.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8661 -169.2031 -184.2605 -5.7003 0.4783 -5.3343

JOB |

Energies

Energy Value Units
SCF Done: -1270.39391753 Eh
Zero-point correction 0.475616 Eh
Thermal correction to Energy 0.500680 Eh
Thermal correction to Enthalpy 0.501624 Eh
Thermal correction to Gibbs Free Energy 0.421410 Eh
Sum of electronic and zero-point Energies -1269.918302 Eh
Sum of electronic and thermal Energies -1269.893238 Eh
Sum of electronic and thermal Enthalpies -1269.892293 Eh
Sum of electronic and thermal Free Energies -1269.972508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4783 0.5266 4.8909 8.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8661 -169.2031 -184.2605 -5.7003 0.4782 -5.3343

JOB |

Energies

Energy Value Units
SCF Done: -1271.42286600 Eh

Energy Value Units
HF -1271.422866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2424 0.5649 4.8865 7.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6044 -170.2513 -185.8451 -5.4409 0.6540 -5.4287

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