GENERAL INFO

Title: /72 72_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475572
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: -635.092219321 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3259 0.0481 -0.8186 2.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1506 -83.9860 -88.2019 -1.2301 -4.1823 -2.2468

JOB |

Energies

Energy Value Units
SCF Done: -635.092219321 Eh
Zero-point correction 0.280354 Eh
Thermal correction to Energy 0.298096 Eh
Thermal correction to Enthalpy 0.299040 Eh
Thermal correction to Gibbs Free Energy 0.228207 Eh
Sum of electronic and zero-point Energies -634.811865 Eh
Sum of electronic and thermal Energies -634.794123 Eh
Sum of electronic and thermal Enthalpies -634.793179 Eh
Sum of electronic and thermal Free Energies -634.864012 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3259 0.0481 -0.8186 2.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1506 -83.9860 -88.2019 -1.2301 -4.1823 -2.2468

JOB |

Energies

Energy Value Units
SCF Done: -635.782812550 Eh

Energy Value Units
HF -635.7828125 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3862 -0.0481 -0.8065 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3416 -84.6689 -89.0524 -1.0899 -4.1661 -2.5956

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