GENERAL INFO

Title: /82 82_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475773
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN2O4
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: -785.867648507 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1007 -1.9400 -1.8759 4.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4855 -88.7726 -94.7578 8.8879 -0.5676 -2.5245

JOB |

Energies

Energy Value Units
SCF Done: -785.867648507 Eh
Zero-point correction 0.243339 Eh
Thermal correction to Energy 0.258569 Eh
Thermal correction to Enthalpy 0.259514 Eh
Thermal correction to Gibbs Free Energy 0.199588 Eh
Sum of electronic and zero-point Energies -785.624309 Eh
Sum of electronic and thermal Energies -785.609079 Eh
Sum of electronic and thermal Enthalpies -785.608135 Eh
Sum of electronic and thermal Free Energies -785.668060 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1007 -1.9400 -1.8759 4.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4855 -88.7725 -94.7578 8.8879 -0.5676 -2.5245

JOB |

Energies

Energy Value Units
SCF Done: -786.738835132 Eh

Energy Value Units
HF -786.7388351 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0448 -1.9429 -1.6240 4.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3625 -89.7908 -95.3530 9.2338 -0.3952 -2.2907

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