GENERAL INFO

Title: /84 84_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475873
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H25BN5
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: -693.975252447 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6538 6.3834 1.0090 6.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8141 -92.0299 -102.6617 -5.8371 3.2762 0.4716

JOB |

Energies

Energy Value Units
SCF Done: -693.975252447 Eh
Zero-point correction 0.363385 Eh
Thermal correction to Energy 0.384268 Eh
Thermal correction to Enthalpy 0.385212 Eh
Thermal correction to Gibbs Free Energy 0.312155 Eh
Sum of electronic and zero-point Energies -693.611867 Eh
Sum of electronic and thermal Energies -693.590984 Eh
Sum of electronic and thermal Enthalpies -693.590040 Eh
Sum of electronic and thermal Free Energies -693.663097 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6538 6.3834 1.0090 6.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8141 -92.0299 -102.6617 -5.8371 3.2762 0.4716

JOB |

Energies

Energy Value Units
SCF Done: -694.730273235 Eh

Energy Value Units
HF -694.7302732 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5656 6.3757 0.9391 6.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0626 -93.2626 -103.7430 -5.8752 3.3380 0.4114

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