GENERAL INFO

Title: /37 38_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474712
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17BN3O
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: -845.180840836 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7975 3.0667 1.6285 8.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5687 -104.8014 -120.5113 -7.4342 -1.4091 2.8157

JOB |

Energies

Energy Value Units
SCF Done: -845.180840836 Eh
Zero-point correction 0.299225 Eh
Thermal correction to Energy 0.317174 Eh
Thermal correction to Enthalpy 0.318118 Eh
Thermal correction to Gibbs Free Energy 0.249384 Eh
Sum of electronic and zero-point Energies -844.881616 Eh
Sum of electronic and thermal Energies -844.863667 Eh
Sum of electronic and thermal Enthalpies -844.862723 Eh
Sum of electronic and thermal Free Energies -844.931457 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7975 3.0667 1.6285 8.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5687 -104.8014 -120.5113 -7.4342 -1.4091 2.8158

JOB |

Energies

Energy Value Units
SCF Done: -846.091745465 Eh

Energy Value Units
HF -846.0917455 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8159 2.9182 1.5743 8.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4584 -105.2082 -120.8794 -7.3921 -1.0771 2.9497

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