GENERAL INFO

Title: /48 48_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474968
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H31BN2
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: -1028.46953206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 6.6038 1.2090 6.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2829 -136.7736 -154.1434 0.4929 -5.6093 0.6251

JOB |

Energies

Energy Value Units
SCF Done: -1028.46953206 Eh
Zero-point correction 0.496303 Eh
Thermal correction to Energy 0.523101 Eh
Thermal correction to Enthalpy 0.524045 Eh
Thermal correction to Gibbs Free Energy 0.439556 Eh
Sum of electronic and zero-point Energies -1027.973229 Eh
Sum of electronic and thermal Energies -1027.946431 Eh
Sum of electronic and thermal Enthalpies -1027.945487 Eh
Sum of electronic and thermal Free Energies -1028.029976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 6.6038 1.2090 6.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2828 -136.7735 -154.1434 0.4930 -5.6093 0.6250

JOB |

Energies

Energy Value Units
SCF Done: -1029.55385120 Eh

Energy Value Units
HF -1029.5538512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2775 6.4198 1.1892 6.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5761 -138.2199 -155.2170 0.4782 -5.4651 0.5609

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