GENERAL INFO

Title: /141 141_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477068
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H15BN2
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: -714.224403154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.0553 -2.8119 5.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4617 -102.9720 -112.6224 0.0000 -0.0000 -7.2437

JOB |

Energies

Energy Value Units
SCF Done: -714.224403154 Eh
Zero-point correction 0.268231 Eh
Thermal correction to Energy 0.282529 Eh
Thermal correction to Enthalpy 0.283473 Eh
Thermal correction to Gibbs Free Energy 0.226383 Eh
Sum of electronic and zero-point Energies -713.956172 Eh
Sum of electronic and thermal Energies -713.941875 Eh
Sum of electronic and thermal Enthalpies -713.940930 Eh
Sum of electronic and thermal Free Energies -713.998020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.0553 -2.8119 5.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4617 -102.9720 -112.6224 0.0000 -0.0000 -7.2437

JOB |

Energies

Energy Value Units
SCF Done: -714.979920500 Eh

Energy Value Units
HF -714.9799205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.9299 -2.6711 5.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0643 -103.0867 -113.1846 0.0000 -0.0000 -7.2761

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