GENERAL INFO

Title: /128 128_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476797
Program: Gaussian 16 ES64L-G16RevC.01
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: -426.259727881 Eh

Spin

S^2

S**2 before annihilation = 0.7766

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 -1.7371 1.0763 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6883 -66.7839 -56.3936 4.7101 -2.3627 0.0913

JOB |

Energies

Energy Value Units
SCF Done: -426.259727881 Eh
Zero-point correction 0.214606 Eh
Thermal correction to Energy 0.227645 Eh
Thermal correction to Enthalpy 0.228590 Eh
Thermal correction to Gibbs Free Energy 0.173021 Eh
Sum of electronic and zero-point Energies -426.045122 Eh
Sum of electronic and thermal Energies -426.032082 Eh
Sum of electronic and thermal Enthalpies -426.031138 Eh
Sum of electronic and thermal Free Energies -426.086707 Eh

Spin

S^2

S**2 before annihilation = 0.7766

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 -1.7371 1.0763 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6883 -66.7839 -56.3936 4.7101 -2.3627 0.0913

JOB |

Energies

Energy Value Units
SCF Done: -426.726253904 Eh

Energy Value Units
HF -426.7262539 Eh

Spin

S^2

S**2 before annihilation = 0.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 -1.6606 1.0160 2.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3822 -67.0319 -56.9220 4.7062 -2.2034 0.1025

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