GENERAL INFO

Title: /76 76_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476186
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H39BN3
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: -897.554645797 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9641 -0.9865 -2.8229 6.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2062 -132.4321 -142.9169 4.9890 2.6334 0.2855

JOB |

Energies

Energy Value Units
SCF Done: -897.554645797 Eh
Zero-point correction 0.556554 Eh
Thermal correction to Energy 0.584983 Eh
Thermal correction to Enthalpy 0.585927 Eh
Thermal correction to Gibbs Free Energy 0.498892 Eh
Sum of electronic and zero-point Energies -896.998092 Eh
Sum of electronic and thermal Energies -896.969663 Eh
Sum of electronic and thermal Enthalpies -896.968719 Eh
Sum of electronic and thermal Free Energies -897.055754 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9641 -0.9865 -2.8229 6.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2062 -132.4321 -142.9169 4.9890 2.6334 0.2855

JOB |

Energies

Energy Value Units
SCF Done: -898.519484666 Eh

Energy Value Units
HF -898.5194847 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8574 -0.9604 -2.7550 6.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0589 -133.5781 -144.2623 5.1037 2.6298 0.3403

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