GENERAL INFO

Title: /58 58_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475207
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO4
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: -809.118132012 Eh

Spin

S^2

S**2 before annihilation = 0.7822

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1489 1.5661 -0.0466 2.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7583 -100.5983 -94.6095 4.9711 2.6784 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -809.118132012 Eh
Zero-point correction 0.278682 Eh
Thermal correction to Energy 0.298231 Eh
Thermal correction to Enthalpy 0.299175 Eh
Thermal correction to Gibbs Free Energy 0.228657 Eh
Sum of electronic and zero-point Energies -808.839450 Eh
Sum of electronic and thermal Energies -808.819901 Eh
Sum of electronic and thermal Enthalpies -808.818957 Eh
Sum of electronic and thermal Free Energies -808.889475 Eh

Spin

S^2

S**2 before annihilation = 0.7822

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1489 1.5661 -0.0466 2.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7583 -100.5983 -94.6095 4.9711 2.6784 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -810.016262365 Eh

Energy Value Units
HF -810.0162624 Eh

Spin

S^2

S**2 before annihilation = 0.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9413 1.6120 -0.2313 2.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7747 -101.6625 -95.7513 5.1639 2.6475 -0.0645

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