GENERAL INFO

Title: /129 129_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476808
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H37BN3
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: -1429.28490579 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4145 1.7871 4.9042 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6537 -201.1884 -228.8223 0.8021 -0.5131 -7.2957

JOB |

Energies

Energy Value Units
SCF Done: -1429.28490579 Eh
Zero-point correction 0.622143 Eh
Thermal correction to Energy 0.656418 Eh
Thermal correction to Enthalpy 0.657363 Eh
Thermal correction to Gibbs Free Energy 0.550441 Eh
Sum of electronic and zero-point Energies -1428.662763 Eh
Sum of electronic and thermal Energies -1428.628487 Eh
Sum of electronic and thermal Enthalpies -1428.627543 Eh
Sum of electronic and thermal Free Energies -1428.734465 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4145 1.7871 4.9042 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6538 -201.1884 -228.8223 0.8021 -0.5131 -7.2957

JOB |

Energies

Energy Value Units
SCF Done: -1430.79349640 Eh

Energy Value Units
HF -1430.7934964 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4264 1.7912 4.8234 5.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6979 -202.3045 -229.6119 0.5833 -0.5845 -7.2410

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