GENERAL INFO

Title: /71 71_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475543
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H15BN3
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: -426.280717366 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4394 3.7890 0.1347 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9529 -72.1800 -53.4735 -7.7033 -1.3504 -1.0054

JOB |

Energies

Energy Value Units
SCF Done: -426.280717366 Eh
Zero-point correction 0.216004 Eh
Thermal correction to Energy 0.228960 Eh
Thermal correction to Enthalpy 0.229905 Eh
Thermal correction to Gibbs Free Energy 0.174005 Eh
Sum of electronic and zero-point Energies -426.064714 Eh
Sum of electronic and thermal Energies -426.051757 Eh
Sum of electronic and thermal Enthalpies -426.050813 Eh
Sum of electronic and thermal Free Energies -426.106712 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4394 3.7890 0.1347 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9529 -72.1800 -53.4735 -7.7033 -1.3503 -1.0054

JOB |

Energies

Energy Value Units
SCF Done: -426.747530463 Eh

Energy Value Units
HF -426.7475305 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3595 3.6986 0.1301 4.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6715 -72.6153 -54.0568 -7.7251 -1.3721 -1.0263

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