GENERAL INFO

Title: /109 109_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476370
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H21BIN3O
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: -1183.59497572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0820 5.0500 -1.7309 6.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6242 -162.4334 -150.6591 -9.9308 4.4711 4.0537

JOB |

Energies

Energy Value Units
SCF Done: -1183.59497572 Eh
Zero-point correction 0.358284 Eh
Thermal correction to Energy 0.377812 Eh
Thermal correction to Enthalpy 0.378756 Eh
Thermal correction to Gibbs Free Energy 0.309159 Eh
Sum of electronic and zero-point Energies -1183.236691 Eh
Sum of electronic and thermal Energies -1183.217164 Eh
Sum of electronic and thermal Enthalpies -1183.216220 Eh
Sum of electronic and thermal Free Energies -1183.285817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0820 5.0500 -1.7309 6.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6242 -162.4335 -150.6591 -9.9308 4.4711 4.0537

JOB |

Energies

Energy Value Units
SCF Done: -1184.54968389 Eh

Energy Value Units
HF -1184.5496839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1153 5.0703 -1.5374 6.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9625 -163.2224 -151.0942 -9.6849 4.5147 4.1013

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