GENERAL INFO

Title: /109 109_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476367
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: -1191.91699265 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1571 2.7255 0.2885 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6987 -163.0379 -164.5605 1.7074 4.7430 0.7005

JOB |

Energies

Energy Value Units
SCF Done: -1191.91699265 Eh
Zero-point correction 0.456658 Eh
Thermal correction to Energy 0.480585 Eh
Thermal correction to Enthalpy 0.481529 Eh
Thermal correction to Gibbs Free Energy 0.405385 Eh
Sum of electronic and zero-point Energies -1191.460335 Eh
Sum of electronic and thermal Energies -1191.436407 Eh
Sum of electronic and thermal Enthalpies -1191.435463 Eh
Sum of electronic and thermal Free Energies -1191.511608 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1571 2.7255 0.2885 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6988 -163.0380 -164.5605 1.7074 4.7430 0.7005

JOB |

Energies

Energy Value Units
SCF Done: -1193.20363882 Eh

Energy Value Units
HF -1193.2036388 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1240 2.6751 0.0443 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5843 -162.9821 -165.9304 1.3292 4.5203 0.8686

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