GENERAL INFO

Title: /37 38_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474704
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BN3O4
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: -1147.98499937 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6758 8.6557 -5.4733 11.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7902 -152.9460 -153.1905 9.5473 -5.7892 5.0840

JOB |

Energies

Energy Value Units
SCF Done: -1147.98499937 Eh
Zero-point correction 0.346376 Eh
Thermal correction to Energy 0.369733 Eh
Thermal correction to Enthalpy 0.370677 Eh
Thermal correction to Gibbs Free Energy 0.291938 Eh
Sum of electronic and zero-point Energies -1147.638623 Eh
Sum of electronic and thermal Energies -1147.615267 Eh
Sum of electronic and thermal Enthalpies -1147.614323 Eh
Sum of electronic and thermal Free Energies -1147.693062 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6758 8.6557 -5.4733 11.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7902 -152.9460 -153.1905 9.5473 -5.7892 5.0840

JOB |

Energies

Energy Value Units
SCF Done: -1149.24396854 Eh

Energy Value Units
HF -1149.2439685 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6571 8.5893 -5.2845 11.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6619 -154.0125 -153.5534 9.0193 -5.1955 4.7612

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