GENERAL INFO

Title: /48 48_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474977
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H30BN2
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: -1027.84742376 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.6667 0.0002 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3750 -139.3677 -154.3448 -0.0005 -4.0509 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1027.84742376 Eh
Zero-point correction 0.484485 Eh
Thermal correction to Energy 0.511608 Eh
Thermal correction to Enthalpy 0.512552 Eh
Thermal correction to Gibbs Free Energy 0.426359 Eh
Sum of electronic and zero-point Energies -1027.362939 Eh
Sum of electronic and thermal Energies -1027.335816 Eh
Sum of electronic and thermal Enthalpies -1027.334871 Eh
Sum of electronic and thermal Free Energies -1027.421065 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.6667 0.0002 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3751 -139.3677 -154.3449 -0.0004 -4.0509 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1028.92994252 Eh

Energy Value Units
HF -1028.9299425 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.4922 0.0001 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4342 -141.0918 -155.3800 -0.0002 -3.9178 -0.0015

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