GENERAL INFO

Title: /134 134_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476918
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H18BN2
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: -487.559204506 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0042 1.8371 3.7412 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4034 -76.5991 -86.1694 0.3318 -2.3383 -10.9662

JOB |

Energies

Energy Value Units
SCF Done: -487.559204506 Eh
Zero-point correction 0.262566 Eh
Thermal correction to Energy 0.277641 Eh
Thermal correction to Enthalpy 0.278585 Eh
Thermal correction to Gibbs Free Energy 0.216067 Eh
Sum of electronic and zero-point Energies -487.296639 Eh
Sum of electronic and thermal Energies -487.281564 Eh
Sum of electronic and thermal Enthalpies -487.280620 Eh
Sum of electronic and thermal Free Energies -487.343137 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0042 1.8371 3.7412 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4034 -76.5991 -86.1694 0.3318 -2.3383 -10.9662

JOB |

Energies

Energy Value Units
SCF Done: -488.089440394 Eh

Energy Value Units
HF -488.0894404 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9048 1.8082 3.5758 4.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7097 -77.0644 -86.6635 0.3740 -2.2807 -10.7681

Report data Creative Commons License
This HTML file Creative Commons License