GENERAL INFO

Title: /17 17_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474248
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H19BN3O5
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: -1375.47051569 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3703 -0.4355 -1.7776 4.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3971 -160.5448 -172.9793 -1.5256 -11.9571 0.9591

JOB |

Energies

Energy Value Units
SCF Done: -1375.47051569 Eh
Zero-point correction 0.379015 Eh
Thermal correction to Energy 0.405652 Eh
Thermal correction to Enthalpy 0.406596 Eh
Thermal correction to Gibbs Free Energy 0.319428 Eh
Sum of electronic and zero-point Energies -1375.091501 Eh
Sum of electronic and thermal Energies -1375.064864 Eh
Sum of electronic and thermal Enthalpies -1375.063919 Eh
Sum of electronic and thermal Free Energies -1375.151087 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3703 -0.4355 -1.7776 4.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3972 -160.5448 -172.9793 -1.5256 -11.9571 0.9591

JOB |

Energies

Energy Value Units
SCF Done: -1376.97063881 Eh

Energy Value Units
HF -1376.9706388 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3243 -0.2937 -1.6493 4.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5319 -160.8324 -174.2960 -2.1309 -11.8813 1.0678

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