GENERAL INFO

Title: /109 109_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476381
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H30BN4O
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: -1060.02366879 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4939 -3.3446 -3.4216 5.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4156 -161.4998 -158.9394 3.7768 1.3766 -5.5493

JOB |

Energies

Energy Value Units
SCF Done: -1060.02366879 Eh
Zero-point correction 0.474699 Eh
Thermal correction to Energy 0.499902 Eh
Thermal correction to Enthalpy 0.500846 Eh
Thermal correction to Gibbs Free Energy 0.420573 Eh
Sum of electronic and zero-point Energies -1059.548969 Eh
Sum of electronic and thermal Energies -1059.523767 Eh
Sum of electronic and thermal Enthalpies -1059.522823 Eh
Sum of electronic and thermal Free Energies -1059.603096 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4939 -3.3446 -3.4216 5.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4156 -161.4998 -158.9394 3.7768 1.3766 -5.5493

JOB |

Energies

Energy Value Units
SCF Done: -1061.16086060 Eh

Energy Value Units
HF -1061.1608606 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5579 -3.1192 -3.5236 5.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2331 -162.4841 -159.5291 3.7601 1.2134 -5.2551

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