GENERAL INFO

Title: /103 103_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476250
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H41BF6N3
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: -1954.05441086 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8483 9.4430 1.7961 9.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3032 -233.7625 -228.3614 1.5421 -3.6597 -1.5916

JOB |

Energies

Energy Value Units
SCF Done: -1954.05441086 Eh
Zero-point correction 0.675162 Eh
Thermal correction to Energy 0.717528 Eh
Thermal correction to Enthalpy 0.718473 Eh
Thermal correction to Gibbs Free Energy 0.596610 Eh
Sum of electronic and zero-point Energies -1953.379249 Eh
Sum of electronic and thermal Energies -1953.336882 Eh
Sum of electronic and thermal Enthalpies -1953.335938 Eh
Sum of electronic and thermal Free Energies -1953.457801 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8483 9.4430 1.7961 9.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3031 -233.7624 -228.3613 1.5421 -3.6597 -1.5916

JOB |

Energies

Energy Value Units
SCF Done: -1956.22186458 Eh

Energy Value Units
HF -1956.2218646 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8353 9.3441 1.6679 9.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7782 -235.8685 -229.7615 1.5055 -3.6219 -1.7305

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