GENERAL INFO

Title: /47 47_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474960
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23BN3
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: -735.629017002 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7652 2.1046 -2.6314 5.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5757 -112.6554 -112.7955 -4.3514 5.2320 -0.8449

JOB |

Energies

Energy Value Units
SCF Done: -735.629017002 Eh
Zero-point correction 0.353667 Eh
Thermal correction to Energy 0.374247 Eh
Thermal correction to Enthalpy 0.375191 Eh
Thermal correction to Gibbs Free Energy 0.302412 Eh
Sum of electronic and zero-point Energies -735.275350 Eh
Sum of electronic and thermal Energies -735.254770 Eh
Sum of electronic and thermal Enthalpies -735.253826 Eh
Sum of electronic and thermal Free Energies -735.326605 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7652 2.1046 -2.6314 5.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5757 -112.6555 -112.7955 -4.3514 5.2320 -0.8449

JOB |

Energies

Energy Value Units
SCF Done: -736.417477303 Eh

Energy Value Units
HF -736.4174773 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6549 1.9989 -2.5174 5.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7806 -113.8637 -113.4426 -4.7124 5.3745 -0.8049

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