GENERAL INFO

Title: /142 142_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477089
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H34BN
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: -1318.15377081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5639 -2.7964 -1.0625 10.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3869 -192.9742 -201.3700 6.3386 -0.0380 10.4314

JOB |

Energies

Energy Value Units
SCF Done: -1318.15377081 Eh
Zero-point correction 0.579686 Eh
Thermal correction to Energy 0.611245 Eh
Thermal correction to Enthalpy 0.612189 Eh
Thermal correction to Gibbs Free Energy 0.515726 Eh
Sum of electronic and zero-point Energies -1317.574085 Eh
Sum of electronic and thermal Energies -1317.542526 Eh
Sum of electronic and thermal Enthalpies -1317.541581 Eh
Sum of electronic and thermal Free Energies -1317.638045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5639 -2.7964 -1.0625 10.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3869 -192.9744 -201.3700 6.3386 -0.0380 10.4314

JOB |

Energies

Energy Value Units
SCF Done: -1319.53410853 Eh

Energy Value Units
HF -1319.5341085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4806 -2.8067 -1.0560 9.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7974 -194.1031 -202.3885 6.3552 -0.3252 10.5037

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