GENERAL INFO

Title: /46 46_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474935
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BN2O2
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: -788.990769867 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 6.1793 -0.9090 6.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0166 -98.2743 -111.3395 6.7180 4.0639 -8.4926

JOB |

Energies

Energy Value Units
SCF Done: -788.990769867 Eh
Zero-point correction 0.278230 Eh
Thermal correction to Energy 0.294881 Eh
Thermal correction to Enthalpy 0.295826 Eh
Thermal correction to Gibbs Free Energy 0.231430 Eh
Sum of electronic and zero-point Energies -788.712540 Eh
Sum of electronic and thermal Energies -788.695888 Eh
Sum of electronic and thermal Enthalpies -788.694944 Eh
Sum of electronic and thermal Free Energies -788.759340 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 6.1793 -0.9090 6.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0166 -98.2743 -111.3395 6.7180 4.0639 -8.4926

JOB |

Energies

Energy Value Units
SCF Done: -789.847698375 Eh

Energy Value Units
HF -789.8476984 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3755 6.1139 -0.6916 6.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1435 -99.3859 -111.8513 7.2555 4.3823 -8.7281

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