GENERAL INFO

Title: /127 127_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476775
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: -426.274817533 Eh

Spin

S^2

S**2 before annihilation = 0.7701

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1888 -4.1605 0.5179 4.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6412 -65.5982 -57.8753 -9.1681 0.9036 -1.7634

JOB |

Energies

Energy Value Units
SCF Done: -426.274817533 Eh
Zero-point correction 0.214111 Eh
Thermal correction to Energy 0.227523 Eh
Thermal correction to Enthalpy 0.228467 Eh
Thermal correction to Gibbs Free Energy 0.172251 Eh
Sum of electronic and zero-point Energies -426.060707 Eh
Sum of electronic and thermal Energies -426.047295 Eh
Sum of electronic and thermal Enthalpies -426.046350 Eh
Sum of electronic and thermal Free Energies -426.102566 Eh

Spin

S^2

S**2 before annihilation = 0.7701

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1888 -4.1605 0.5179 4.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6411 -65.5982 -57.8753 -9.1681 0.9036 -1.7634

JOB |

Energies

Energy Value Units
SCF Done: -426.741135405 Eh

Energy Value Units
HF -426.7411354 Eh

Spin

S^2

S**2 before annihilation = 0.7699

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1331 -3.9857 0.5034 4.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3265 -65.8543 -58.4654 -9.0463 0.8616 -1.7007

Report data Creative Commons License
This HTML file Creative Commons License