GENERAL INFO

Title: /72 72_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475571
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN4
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: -635.145208057 Eh

Spin

S^2

S**2 before annihilation = 0.7805

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1908 -1.4214 0.0002 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3163 -100.0249 -78.0045 6.2330 -0.0044 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -635.145208057 Eh
Zero-point correction 0.283492 Eh
Thermal correction to Energy 0.300194 Eh
Thermal correction to Enthalpy 0.301139 Eh
Thermal correction to Gibbs Free Energy 0.234589 Eh
Sum of electronic and zero-point Energies -634.861716 Eh
Sum of electronic and thermal Energies -634.845014 Eh
Sum of electronic and thermal Enthalpies -634.844069 Eh
Sum of electronic and thermal Free Energies -634.910619 Eh

Spin

S^2

S**2 before annihilation = 0.7805

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1908 -1.4214 0.0002 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3163 -100.0249 -78.0045 6.2330 -0.0044 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -635.831845654 Eh

Energy Value Units
HF -635.8318457 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0303 -1.2961 0.0018 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0719 -101.1261 -78.7250 6.2055 -0.0080 -0.0193

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