GENERAL INFO

Title: /110 110_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476390
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H25BIN3O
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: -1566.68165091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1569 5.1288 -0.8293 5.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6679 -213.5480 -204.8736 -0.3504 -0.5601 2.9394

JOB |

Energies

Energy Value Units
SCF Done: -1566.68165091 Eh
Zero-point correction 0.464742 Eh
Thermal correction to Energy 0.492257 Eh
Thermal correction to Enthalpy 0.493201 Eh
Thermal correction to Gibbs Free Energy 0.400808 Eh
Sum of electronic and zero-point Energies -1566.216908 Eh
Sum of electronic and thermal Energies -1566.189394 Eh
Sum of electronic and thermal Enthalpies -1566.188450 Eh
Sum of electronic and thermal Free Energies -1566.280843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1569 5.1288 -0.8293 5.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6679 -213.5480 -204.8736 -0.3504 -0.5601 2.9394

JOB |

Energies

Energy Value Units
SCF Done: -1568.03336900 Eh

Energy Value Units
HF -1568.033369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 5.0990 -0.6030 5.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2855 -214.2019 -205.6052 -0.0570 -0.4902 2.8689

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