GENERAL INFO

Title: /17 17_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474247
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: -1375.50890967 Eh

Spin

S^2

S**2 before annihilation = 0.7850

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7447 2.1751 0.0209 5.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2177 -159.2429 -168.1446 -6.8027 13.0459 4.7595

JOB |

Energies

Energy Value Units
SCF Done: -1375.50890967 Eh
Zero-point correction 0.381285 Eh
Thermal correction to Energy 0.407695 Eh
Thermal correction to Enthalpy 0.408639 Eh
Thermal correction to Gibbs Free Energy 0.323560 Eh
Sum of electronic and zero-point Energies -1375.127625 Eh
Sum of electronic and thermal Energies -1375.101214 Eh
Sum of electronic and thermal Enthalpies -1375.100270 Eh
Sum of electronic and thermal Free Energies -1375.185350 Eh

Spin

S^2

S**2 before annihilation = 0.7850

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7447 2.1751 0.0209 5.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2177 -159.2429 -168.1446 -6.8027 13.0459 4.7595

JOB |

Energies

Energy Value Units
SCF Done: -1377.00872061 Eh

Energy Value Units
HF -1377.0087206 Eh

Spin

S^2

S**2 before annihilation = 0.7832

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8125 2.1526 0.1108 5.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4531 -159.5637 -169.5138 -7.3175 13.0619 4.9038

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