GENERAL INFO

Title: /27 27_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474483
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H19BN5
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: -918.756315062 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5843 -2.1990 -5.3698 5.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7897 -116.5247 -130.4335 7.7878 15.9323 1.9856

JOB |

Energies

Energy Value Units
SCF Done: -918.756315062 Eh
Zero-point correction 0.335190 Eh
Thermal correction to Energy 0.356079 Eh
Thermal correction to Enthalpy 0.357023 Eh
Thermal correction to Gibbs Free Energy 0.281930 Eh
Sum of electronic and zero-point Energies -918.421125 Eh
Sum of electronic and thermal Energies -918.400236 Eh
Sum of electronic and thermal Enthalpies -918.399292 Eh
Sum of electronic and thermal Free Energies -918.474386 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5843 -2.1990 -5.3698 5.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7897 -116.5247 -130.4335 7.7878 15.9323 1.9856

JOB |

Energies

Energy Value Units
SCF Done: -919.738947556 Eh

Energy Value Units
HF -919.7389476 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4908 -2.1207 -5.3137 5.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4137 -117.1610 -131.9753 7.8234 16.4487 1.8957

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