GENERAL INFO

Title: /38 38_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474729
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BN3O2
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: -921.576847530 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1798 1.4913 -1.5272 5.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5731 -135.6586 -118.6334 1.3636 2.8820 -1.6488

JOB |

Energies

Energy Value Units
SCF Done: -921.576847530 Eh
Zero-point correction 0.326535 Eh
Thermal correction to Energy 0.347199 Eh
Thermal correction to Enthalpy 0.348143 Eh
Thermal correction to Gibbs Free Energy 0.273494 Eh
Sum of electronic and zero-point Energies -921.250313 Eh
Sum of electronic and thermal Energies -921.229649 Eh
Sum of electronic and thermal Enthalpies -921.228704 Eh
Sum of electronic and thermal Free Energies -921.303354 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1798 1.4913 -1.5272 5.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5731 -135.6586 -118.6334 1.3636 2.8820 -1.6488

JOB |

Energies

Energy Value Units
SCF Done: -922.576547301 Eh

Energy Value Units
HF -922.5765473 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2876 1.4234 -1.4748 5.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8303 -136.9249 -119.1442 1.2753 2.9804 -1.7782

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