GENERAL INFO

Title: /107 107_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476324
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H24BN3O
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: -1039.83200198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3026 3.6064 2.0721 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7371 -159.2745 -142.6165 -2.0133 -1.7316 -1.2624

JOB |

Energies

Energy Value Units
SCF Done: -1039.83200198 Eh
Zero-point correction 0.411082 Eh
Thermal correction to Energy 0.433254 Eh
Thermal correction to Enthalpy 0.434198 Eh
Thermal correction to Gibbs Free Energy 0.357967 Eh
Sum of electronic and zero-point Energies -1039.420920 Eh
Sum of electronic and thermal Energies -1039.398748 Eh
Sum of electronic and thermal Enthalpies -1039.397804 Eh
Sum of electronic and thermal Free Energies -1039.474035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3026 3.6064 2.0721 4.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7371 -159.2745 -142.6165 -2.0133 -1.7316 -1.2624

JOB |

Energies

Energy Value Units
SCF Done: -1040.94251256 Eh

Energy Value Units
HF -1040.9425126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3311 3.5393 2.0237 4.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3457 -159.4914 -142.9611 -2.2638 -1.9061 -1.1960

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