GENERAL INFO

Title: /90 90_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475977
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BN
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: -354.979768924 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2332 3.3941 2.2369 4.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2684 -56.9923 -60.3295 -0.0246 -0.1383 -2.8588

JOB |

Energies

Energy Value Units
SCF Done: -354.979768924 Eh
Zero-point correction 0.219951 Eh
Thermal correction to Energy 0.228395 Eh
Thermal correction to Enthalpy 0.229339 Eh
Thermal correction to Gibbs Free Energy 0.186922 Eh
Sum of electronic and zero-point Energies -354.759818 Eh
Sum of electronic and thermal Energies -354.751374 Eh
Sum of electronic and thermal Enthalpies -354.750430 Eh
Sum of electronic and thermal Free Energies -354.792847 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2332 3.3941 2.2369 4.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2684 -56.9923 -60.3295 -0.0246 -0.1383 -2.8588

JOB |

Energies

Energy Value Units
SCF Done: -355.356862082 Eh

Energy Value Units
HF -355.3568621 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 3.2604 2.2460 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6062 -57.3425 -60.8296 -0.0405 -0.1034 -2.7808

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