GENERAL INFO

Title: /129 129_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476800
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H36BN2O4
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: -1750.75808387 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5809 0.2248 -0.1739 2.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6381 -227.4084 -236.6133 7.8346 5.0026 2.9257

JOB |

Energies

Energy Value Units
SCF Done: -1750.75808387 Eh
Zero-point correction 0.640250 Eh
Thermal correction to Energy 0.678463 Eh
Thermal correction to Enthalpy 0.679407 Eh
Thermal correction to Gibbs Free Energy 0.562162 Eh
Sum of electronic and zero-point Energies -1750.117834 Eh
Sum of electronic and thermal Energies -1750.079621 Eh
Sum of electronic and thermal Enthalpies -1750.078677 Eh
Sum of electronic and thermal Free Energies -1750.195922 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5809 0.2248 -0.1739 2.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6381 -227.4084 -236.6133 7.8346 5.0026 2.9257

JOB |

Energies

Energy Value Units
SCF Done: -1752.63850793 Eh

Energy Value Units
HF -1752.6385079 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7651 0.3459 -0.3001 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8807 -229.3551 -237.5957 7.4960 5.2090 3.4929

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