GENERAL INFO

Title: /129 129_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476816
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H28BIN2
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: -1552.86388817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3113 6.6974 3.6777 8.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1613 -218.4771 -209.1185 -5.0514 -9.2596 -13.4611

JOB |

Energies

Energy Value Units
SCF Done: -1552.86388817 Eh
Zero-point correction 0.506785 Eh
Thermal correction to Energy 0.534922 Eh
Thermal correction to Enthalpy 0.535866 Eh
Thermal correction to Gibbs Free Energy 0.440983 Eh
Sum of electronic and zero-point Energies -1552.357103 Eh
Sum of electronic and thermal Energies -1552.328966 Eh
Sum of electronic and thermal Enthalpies -1552.328022 Eh
Sum of electronic and thermal Free Energies -1552.422905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3113 6.6974 3.6777 8.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1614 -218.4772 -209.1185 -5.0514 -9.2596 -13.4611

JOB |

Energies

Energy Value Units
SCF Done: -1554.18888838 Eh

Energy Value Units
HF -1554.1888884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3029 6.6832 3.5729 8.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8718 -219.6225 -209.5785 -5.2967 -9.3738 -13.3014

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