GENERAL INFO

Title: /63 63_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475353
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H55BN3
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: -1516.31501769 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6240 -6.3849 0.3290 6.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7565 -245.4944 -228.2472 -2.4317 2.6267 2.5674

JOB |

Energies

Energy Value Units
SCF Done: -1516.31501769 Eh
Zero-point correction 0.831240 Eh
Thermal correction to Energy 0.875751 Eh
Thermal correction to Enthalpy 0.876695 Eh
Thermal correction to Gibbs Free Energy 0.751047 Eh
Sum of electronic and zero-point Energies -1515.483778 Eh
Sum of electronic and thermal Energies -1515.439267 Eh
Sum of electronic and thermal Enthalpies -1515.438323 Eh
Sum of electronic and thermal Free Energies -1515.563971 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6240 -6.3849 0.3290 6.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7565 -245.4944 -228.2472 -2.4317 2.6267 2.5674

JOB |

Energies

Energy Value Units
SCF Done: -1517.92447546 Eh

Energy Value Units
HF -1517.9244755 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7055 -6.3217 0.3657 6.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7018 -248.0877 -230.0655 -2.8404 2.7318 2.7898

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