GENERAL INFO

Title: /85 85_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475875
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN4O2
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: -744.926524279 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3385 -0.0479 2.1708 2.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1349 -94.8429 -86.3917 -0.9231 3.9289 3.6372

JOB |

Energies

Energy Value Units
SCF Done: -744.926524279 Eh
Zero-point correction 0.242310 Eh
Thermal correction to Energy 0.259297 Eh
Thermal correction to Enthalpy 0.260241 Eh
Thermal correction to Gibbs Free Energy 0.195430 Eh
Sum of electronic and zero-point Energies -744.684215 Eh
Sum of electronic and thermal Energies -744.667228 Eh
Sum of electronic and thermal Enthalpies -744.666283 Eh
Sum of electronic and thermal Free Energies -744.731095 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3385 -0.0479 2.1708 2.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1349 -94.8429 -86.3917 -0.9231 3.9289 3.6372

JOB |

Energies

Energy Value Units
SCF Done: -745.749306366 Eh

Energy Value Units
HF -745.7493064 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2811 -0.0196 2.1694 2.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0629 -96.5019 -87.2712 -0.7035 3.8330 3.6323

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