GENERAL INFO

Title: /136 136_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476955
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: -506.008537538 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1786 4.0086 -0.8702 5.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2883 -81.9167 -77.5696 -5.8981 0.1996 0.6082

JOB |

Energies

Energy Value Units
SCF Done: -506.008537538 Eh
Zero-point correction 0.291839 Eh
Thermal correction to Energy 0.309225 Eh
Thermal correction to Enthalpy 0.310169 Eh
Thermal correction to Gibbs Free Energy 0.243721 Eh
Sum of electronic and zero-point Energies -505.716699 Eh
Sum of electronic and thermal Energies -505.699313 Eh
Sum of electronic and thermal Enthalpies -505.698369 Eh
Sum of electronic and thermal Free Energies -505.764817 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1786 4.0086 -0.8702 5.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2883 -81.9167 -77.5696 -5.8981 0.1996 0.6082

JOB |

Energies

Energy Value Units
SCF Done: -506.558173849 Eh

Energy Value Units
HF -506.5581738 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1255 3.8556 -0.8807 5.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4554 -82.5817 -78.1720 -6.1092 0.1492 0.5984

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