GENERAL INFO

Title: /55 55_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475158
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H30BN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -951.718685815 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5620 -4.2253 -0.3492 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1093 -146.8350 -146.7066 -0.9082 0.5459 3.1179

JOB |

Energies

Energy Value Units
SCF Done: -951.718685815 Eh
Zero-point correction 0.482400 Eh
Thermal correction to Energy 0.503790 Eh
Thermal correction to Enthalpy 0.504734 Eh
Thermal correction to Gibbs Free Energy 0.430000 Eh
Sum of electronic and zero-point Energies -951.236285 Eh
Sum of electronic and thermal Energies -951.214896 Eh
Sum of electronic and thermal Enthalpies -951.213952 Eh
Sum of electronic and thermal Free Energies -951.288685 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5620 -4.2254 -0.3492 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1093 -146.8350 -146.7066 -0.9082 0.5459 3.1179

JOB |

Energies

Energy Value Units
SCF Done: -952.718769626 Eh

Energy Value Units
HF -952.7187696 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5653 -4.1501 -0.3489 4.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2925 -147.4490 -147.0021 -1.1448 0.4156 3.1395

Report data Creative Commons License
This HTML file Creative Commons License