GENERAL INFO

Title: /68 68_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475462
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C38H62BFN3
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: -1772.64876879 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1401 -3.3550 -1.8096 3.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1905 -261.6207 -265.0619 -2.7092 -1.3624 -3.2255

JOB |

Energies

Energy Value Units
SCF Done: -1772.64876879 Eh
Zero-point correction 0.942553 Eh
Thermal correction to Energy 0.991040 Eh
Thermal correction to Enthalpy 0.991984 Eh
Thermal correction to Gibbs Free Energy 0.865279 Eh
Sum of electronic and zero-point Energies -1771.706216 Eh
Sum of electronic and thermal Energies -1771.657729 Eh
Sum of electronic and thermal Enthalpies -1771.656785 Eh
Sum of electronic and thermal Free Energies -1771.783489 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1401 -3.3550 -1.8096 3.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1905 -261.6207 -265.0619 -2.7092 -1.3623 -3.2255

JOB |

Energies

Energy Value Units
SCF Done: -1774.53881726 Eh

Energy Value Units
HF -1774.5388173 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2538 -3.4356 -1.8560 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5360 -264.4076 -267.0527 -2.8598 -1.7521 -3.7518

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