GENERAL INFO

Title: /41 41_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474820
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BN
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: -391.866386337 Eh

Spin

S^2

S**2 before annihilation = 0.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8914 0.2019 0.0002 1.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0065 -57.6909 -64.8724 -0.6540 -0.0009 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -391.866386337 Eh
Zero-point correction 0.196347 Eh
Thermal correction to Energy 0.206451 Eh
Thermal correction to Enthalpy 0.207395 Eh
Thermal correction to Gibbs Free Energy 0.160271 Eh
Sum of electronic and zero-point Energies -391.670040 Eh
Sum of electronic and thermal Energies -391.659935 Eh
Sum of electronic and thermal Enthalpies -391.658991 Eh
Sum of electronic and thermal Free Energies -391.706115 Eh

Spin

S^2

S**2 before annihilation = 0.7930

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8914 0.2019 0.0002 1.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0065 -57.6909 -64.8724 -0.6540 -0.0009 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -392.283836904 Eh

Energy Value Units
HF -392.2838369 Eh

Spin

S^2

S**2 before annihilation = 0.7917

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8255 0.2338 0.0001 1.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8993 -57.9624 -65.3766 -0.4655 -0.0011 -0.0049

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