GENERAL INFO

Title: /129 129_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476807
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: -1429.30543591 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.1218 3.5822 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6582 -208.2544 -223.8524 3.7694 -2.0036 -1.2752

JOB |

Energies

Energy Value Units
SCF Done: -1429.30543591 Eh
Zero-point correction 0.625209 Eh
Thermal correction to Energy 0.658930 Eh
Thermal correction to Enthalpy 0.659874 Eh
Thermal correction to Gibbs Free Energy 0.554294 Eh
Sum of electronic and zero-point Energies -1428.680227 Eh
Sum of electronic and thermal Energies -1428.646506 Eh
Sum of electronic and thermal Enthalpies -1428.645561 Eh
Sum of electronic and thermal Free Energies -1428.751142 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.1218 3.5822 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6584 -208.2545 -223.8524 3.7694 -2.0036 -1.2752

JOB |

Energies

Energy Value Units
SCF Done: -1430.81265174 Eh

Energy Value Units
HF -1430.8126517 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7244 0.1381 3.5527 3.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5666 -209.5847 -224.7486 3.8621 -2.0662 -1.4024

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