GENERAL INFO

Title: /30 30_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474567
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BN3
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: -579.738101820 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6037 -1.2206 -0.0606 6.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0281 -95.5347 -75.5819 10.2789 -0.6695 3.7167

JOB |

Energies

Energy Value Units
SCF Done: -579.738101820 Eh
Zero-point correction 0.265603 Eh
Thermal correction to Energy 0.281354 Eh
Thermal correction to Enthalpy 0.282298 Eh
Thermal correction to Gibbs Free Energy 0.219820 Eh
Sum of electronic and zero-point Energies -579.472499 Eh
Sum of electronic and thermal Energies -579.456748 Eh
Sum of electronic and thermal Enthalpies -579.455803 Eh
Sum of electronic and thermal Free Energies -579.518281 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6037 -1.2206 -0.0606 6.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0281 -95.5347 -75.5819 10.2789 -0.6695 3.7167

JOB |

Energies

Energy Value Units
SCF Done: -580.364878497 Eh

Energy Value Units
HF -580.3648785 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5034 -1.1862 -0.0362 6.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4849 -96.4932 -76.1101 10.3745 -0.6640 3.8267

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