GENERAL INFO

Title: /109 109_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476366
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H27BN3O3
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: -1191.89771219 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6417 1.7357 1.1411 3.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5363 -157.4193 -170.5653 -0.4704 -1.3108 -1.0235

JOB |

Energies

Energy Value Units
SCF Done: -1191.89771219 Eh
Zero-point correction 0.453658 Eh
Thermal correction to Energy 0.479592 Eh
Thermal correction to Enthalpy 0.480536 Eh
Thermal correction to Gibbs Free Energy 0.397502 Eh
Sum of electronic and zero-point Energies -1191.444054 Eh
Sum of electronic and thermal Energies -1191.418120 Eh
Sum of electronic and thermal Enthalpies -1191.417176 Eh
Sum of electronic and thermal Free Energies -1191.500210 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6417 1.7357 1.1411 3.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5363 -157.4193 -170.5653 -0.4704 -1.3108 -1.0235

JOB |

Energies

Energy Value Units
SCF Done: -1193.18796488 Eh

Energy Value Units
HF -1193.1879649 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5567 1.6274 0.9889 3.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6527 -157.7287 -171.6536 -0.6628 -1.4682 -1.5342

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