GENERAL INFO

Title: /107 107_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476322
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H29BN3O3
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: -1345.37660542 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6857 -4.5602 0.0291 5.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2470 -179.6565 -190.2315 5.1306 -7.6274 1.0273

JOB |

Energies

Energy Value Units
SCF Done: -1345.37660542 Eh
Zero-point correction 0.500956 Eh
Thermal correction to Energy 0.529695 Eh
Thermal correction to Enthalpy 0.530639 Eh
Thermal correction to Gibbs Free Energy 0.438447 Eh
Sum of electronic and zero-point Energies -1344.875649 Eh
Sum of electronic and thermal Energies -1344.846910 Eh
Sum of electronic and thermal Enthalpies -1344.845966 Eh
Sum of electronic and thermal Free Energies -1344.938159 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6857 -4.5602 0.0291 5.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2471 -179.6565 -190.2315 5.1306 -7.6273 1.0273

JOB |

Energies

Energy Value Units
SCF Done: -1346.82843449 Eh

Energy Value Units
HF -1346.8284345 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6967 -4.6970 0.2104 5.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6927 -181.3763 -190.8632 5.1515 -7.8245 1.8378

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