GENERAL INFO

Title: /136 136_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476958
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C8H21BN3
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: -506.034346230 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3847 0.5212 -4.3231 4.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9022 -71.4509 -84.8025 -2.3742 5.9539 1.0043

JOB |

Energies

Energy Value Units
SCF Done: -506.034346230 Eh
Zero-point correction 0.295446 Eh
Thermal correction to Energy 0.311981 Eh
Thermal correction to Enthalpy 0.312925 Eh
Thermal correction to Gibbs Free Energy 0.249536 Eh
Sum of electronic and zero-point Energies -505.738900 Eh
Sum of electronic and thermal Energies -505.722365 Eh
Sum of electronic and thermal Enthalpies -505.721421 Eh
Sum of electronic and thermal Free Energies -505.784810 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3847 0.5212 -4.3231 4.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9022 -71.4509 -84.8025 -2.3742 5.9539 1.0043

JOB |

Energies

Energy Value Units
SCF Done: -506.583335282 Eh

Energy Value Units
HF -506.5833353 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4007 0.5384 -4.2626 4.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4685 -72.4116 -85.3030 -2.2433 6.0219 0.9397

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