GENERAL INFO

Title: /67 67_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475440
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: -1516.31959874 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3265 -0.5867 -4.6010 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8225 -224.9611 -244.7758 -0.6441 8.9244 2.1354

JOB |

Energies

Energy Value Units
SCF Done: -1516.31959874 Eh
Zero-point correction 0.831610 Eh
Thermal correction to Energy 0.875667 Eh
Thermal correction to Enthalpy 0.876611 Eh
Thermal correction to Gibbs Free Energy 0.753129 Eh
Sum of electronic and zero-point Energies -1515.487988 Eh
Sum of electronic and thermal Energies -1515.443932 Eh
Sum of electronic and thermal Enthalpies -1515.442987 Eh
Sum of electronic and thermal Free Energies -1515.566470 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3265 -0.5867 -4.6010 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8225 -224.9611 -244.7758 -0.6441 8.9244 2.1354

JOB |

Energies

Energy Value Units
SCF Done: -1517.92836271 Eh

Energy Value Units
HF -1517.9283627 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3329 -0.6488 -4.4298 4.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3532 -226.8290 -246.6754 -1.1681 9.0955 1.9893

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