GENERAL INFO

Title: /71 71_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475550
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O2
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: -558.137374662 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 2.1665 1.5995 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9649 -69.8285 -75.1740 -5.3193 -1.4652 -2.4289

JOB |

Energies

Energy Value Units
SCF Done: -558.137374662 Eh
Zero-point correction 0.192046 Eh
Thermal correction to Energy 0.205809 Eh
Thermal correction to Enthalpy 0.206753 Eh
Thermal correction to Gibbs Free Energy 0.148839 Eh
Sum of electronic and zero-point Energies -557.945329 Eh
Sum of electronic and thermal Energies -557.931566 Eh
Sum of electronic and thermal Enthalpies -557.930622 Eh
Sum of electronic and thermal Free Energies -557.988536 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 2.1665 1.5995 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9649 -69.8285 -75.1740 -5.3193 -1.4652 -2.4289

JOB |

Energies

Energy Value Units
SCF Done: -558.757973436 Eh

Energy Value Units
HF -558.7579734 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 2.2614 1.4711 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8311 -70.6126 -75.7564 -5.1345 -1.7512 -2.5291

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