GENERAL INFO

Title: /119 119_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476588
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BIN3P
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: -1068.42792455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6399 0.6607 2.0757 6.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6169 -99.8679 -103.4875 -0.4620 -3.5175 -0.3338

JOB |

Energies

Energy Value Units
SCF Done: -1068.42792455 Eh
Zero-point correction 0.276336 Eh
Thermal correction to Energy 0.294041 Eh
Thermal correction to Enthalpy 0.294985 Eh
Thermal correction to Gibbs Free Energy 0.230079 Eh
Sum of electronic and zero-point Energies -1068.151589 Eh
Sum of electronic and thermal Energies -1068.133883 Eh
Sum of electronic and thermal Enthalpies -1068.132939 Eh
Sum of electronic and thermal Free Energies -1068.197845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6399 0.6607 2.0757 6.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6170 -99.8679 -103.4875 -0.4620 -3.5175 -0.3338

JOB |

Energies

Energy Value Units
SCF Done: -1069.03717635 Eh

Energy Value Units
HF -1069.0371764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5958 0.5975 2.0091 6.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6343 -100.6412 -104.1644 -0.4593 -3.2123 -0.2931

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