GENERAL INFO

Title: /45 45_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474900
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN5
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: -651.074600882 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0135 -0.5718 0.6567 5.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3109 -89.8981 -91.3669 -5.6821 -6.7437 -3.9724

JOB |

Energies

Energy Value Units
SCF Done: -651.074600882 Eh
Zero-point correction 0.269021 Eh
Thermal correction to Energy 0.285574 Eh
Thermal correction to Enthalpy 0.286519 Eh
Thermal correction to Gibbs Free Energy 0.221461 Eh
Sum of electronic and zero-point Energies -650.805580 Eh
Sum of electronic and thermal Energies -650.789026 Eh
Sum of electronic and thermal Enthalpies -650.788082 Eh
Sum of electronic and thermal Free Energies -650.853140 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0135 -0.5718 0.6567 5.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3109 -89.8981 -91.3669 -5.6821 -6.7437 -3.9724

JOB |

Energies

Energy Value Units
SCF Done: -651.783688984 Eh

Energy Value Units
HF -651.783689 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8365 -0.4077 0.8030 4.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6358 -90.6082 -92.4786 -6.2959 -7.3653 -3.8821

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