GENERAL INFO

Title: /123 123_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476694
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H38BN2
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: -1146.82040818 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0362 2.6616 -1.8691 6.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5731 -175.5636 -179.1256 5.7669 2.0093 4.7682

JOB |

Energies

Energy Value Units
SCF Done: -1146.82040818 Eh
Zero-point correction 0.591932 Eh
Thermal correction to Energy 0.622937 Eh
Thermal correction to Enthalpy 0.623881 Eh
Thermal correction to Gibbs Free Energy 0.529959 Eh
Sum of electronic and zero-point Energies -1146.228476 Eh
Sum of electronic and thermal Energies -1146.197471 Eh
Sum of electronic and thermal Enthalpies -1146.196527 Eh
Sum of electronic and thermal Free Energies -1146.290449 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0362 2.6616 -1.8691 6.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5731 -175.5636 -179.1257 5.7669 2.0093 4.7681

JOB |

Energies

Energy Value Units
SCF Done: -1148.03376061 Eh

Energy Value Units
HF -1148.0337606 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8694 2.6071 -1.8921 6.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7928 -176.9354 -180.4726 5.9591 1.7833 4.9362

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