GENERAL INFO

Title: /125 125_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476721
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BIN
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: -652.864677180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1131 -2.0718 0.6514 6.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2377 -81.8491 -83.7535 -0.4603 -1.1210 0.3970

JOB |

Energies

Energy Value Units
SCF Done: -652.864677180 Eh
Zero-point correction 0.223085 Eh
Thermal correction to Energy 0.233014 Eh
Thermal correction to Enthalpy 0.233958 Eh
Thermal correction to Gibbs Free Energy 0.186382 Eh
Sum of electronic and zero-point Energies -652.641592 Eh
Sum of electronic and thermal Energies -652.631663 Eh
Sum of electronic and thermal Enthalpies -652.630719 Eh
Sum of electronic and thermal Free Energies -652.678295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1131 -2.0718 0.6514 6.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2377 -81.8491 -83.7535 -0.4603 -1.1210 0.3970

JOB |

Energies

Energy Value Units
SCF Done: -653.250933085 Eh

Energy Value Units
HF -653.2509331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0901 -1.9760 0.5817 6.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1872 -82.0428 -84.1739 -0.5107 -0.9569 0.2866

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