GENERAL INFO

Title: /128 128_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476798
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: -426.256052760 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 -4.5469 -0.4428 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5409 -70.3056 -65.0439 4.4694 0.1001 -0.4063

JOB |

Energies

Energy Value Units
SCF Done: -426.256052760 Eh
Zero-point correction 0.213977 Eh
Thermal correction to Energy 0.226604 Eh
Thermal correction to Enthalpy 0.227548 Eh
Thermal correction to Gibbs Free Energy 0.173309 Eh
Sum of electronic and zero-point Energies -426.042075 Eh
Sum of electronic and thermal Energies -426.029449 Eh
Sum of electronic and thermal Enthalpies -426.028504 Eh
Sum of electronic and thermal Free Energies -426.082744 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0269 -4.5469 -0.4428 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5409 -70.3056 -65.0439 4.4694 0.1001 -0.4063

JOB |

Energies

Energy Value Units
SCF Done: -426.721712828 Eh

Energy Value Units
HF -426.7217128 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -4.4381 -0.4349 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8480 -70.5317 -65.6740 4.5277 0.1649 -0.4018

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