GENERAL INFO

Title: /97 97_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476100
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H26BN2O
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: -643.671725949 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0753 -4.0083 0.2296 5.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3401 -115.2222 -93.1484 -4.5084 8.5237 3.7008

JOB |

Energies

Energy Value Units
SCF Done: -643.671725949 Eh
Zero-point correction 0.374503 Eh
Thermal correction to Energy 0.392542 Eh
Thermal correction to Enthalpy 0.393487 Eh
Thermal correction to Gibbs Free Energy 0.326698 Eh
Sum of electronic and zero-point Energies -643.297223 Eh
Sum of electronic and thermal Energies -643.279184 Eh
Sum of electronic and thermal Enthalpies -643.278239 Eh
Sum of electronic and thermal Free Energies -643.345028 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0753 -4.0083 0.2296 5.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3401 -115.2222 -93.1484 -4.5084 8.5237 3.7008

JOB |

Energies

Energy Value Units
SCF Done: -644.374854359 Eh

Energy Value Units
HF -644.3748544 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9052 -3.9305 0.2536 5.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5637 -115.6281 -93.8156 -4.4228 8.1508 3.5719

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