GENERAL INFO

Title: /61 61_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475289
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H50BN2O4
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: -1797.28276322 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7027 -0.7596 2.4304 3.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2738 -246.1141 -251.7147 3.0382 0.0620 -5.2335

JOB |

Energies

Energy Value Units
SCF Done: -1797.28276322 Eh
Zero-point correction 0.797714 Eh
Thermal correction to Energy 0.843190 Eh
Thermal correction to Enthalpy 0.844134 Eh
Thermal correction to Gibbs Free Energy 0.715348 Eh
Sum of electronic and zero-point Energies -1796.485049 Eh
Sum of electronic and thermal Energies -1796.439573 Eh
Sum of electronic and thermal Enthalpies -1796.438629 Eh
Sum of electronic and thermal Free Energies -1796.567415 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7027 -0.7596 2.4304 3.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2740 -246.1142 -251.7148 3.0382 0.0619 -5.2335

JOB |

Energies

Energy Value Units
SCF Done: -1799.21694779 Eh

Energy Value Units
HF -1799.2169478 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6785 -0.8794 2.4547 3.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6239 -248.7154 -253.7358 2.8106 0.8626 -4.8708

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