GENERAL INFO

Title: /70 70_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475528
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BN3
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: -504.822691082 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2841 -4.6368 -1.8844 5.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9812 -81.1863 -78.3882 2.8555 1.1350 -3.5436

JOB |

Energies

Energy Value Units
SCF Done: -504.822691082 Eh
Zero-point correction 0.269428 Eh
Thermal correction to Energy 0.285557 Eh
Thermal correction to Enthalpy 0.286502 Eh
Thermal correction to Gibbs Free Energy 0.224530 Eh
Sum of electronic and zero-point Energies -504.553263 Eh
Sum of electronic and thermal Energies -504.537134 Eh
Sum of electronic and thermal Enthalpies -504.536189 Eh
Sum of electronic and thermal Free Energies -504.598161 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2841 -4.6368 -1.8844 5.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9812 -81.1863 -78.3882 2.8555 1.1350 -3.5436

JOB |

Energies

Energy Value Units
SCF Done: -505.370608254 Eh

Energy Value Units
HF -505.3706083 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3069 -4.5368 -1.8451 4.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5331 -81.7089 -78.9583 3.0903 1.1839 -3.4582

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