GENERAL INFO

Title: /61 61_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475308
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H51BN3
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: -1475.83252280 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7797 1.1999 -3.2841 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7817 -223.6685 -230.9248 -3.9707 6.8861 3.7598

JOB |

Energies

Energy Value Units
SCF Done: -1475.83252280 Eh
Zero-point correction 0.784123 Eh
Thermal correction to Energy 0.825658 Eh
Thermal correction to Enthalpy 0.826603 Eh
Thermal correction to Gibbs Free Energy 0.708689 Eh
Sum of electronic and zero-point Energies -1475.048400 Eh
Sum of electronic and thermal Energies -1475.006864 Eh
Sum of electronic and thermal Enthalpies -1475.005920 Eh
Sum of electronic and thermal Free Energies -1475.123834 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7797 1.1999 -3.2841 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7817 -223.6685 -230.9248 -3.9707 6.8861 3.7598

JOB |

Energies

Energy Value Units
SCF Done: -1477.39680273 Eh

Energy Value Units
HF -1477.3968027 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7928 1.1903 -3.2531 3.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1565 -225.4823 -232.6924 -4.0095 6.9657 3.7411

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