GENERAL INFO

Title: /112 112_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476428
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BN3O4
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: -918.423388516 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4440 2.5635 -2.9142 8.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4789 -93.0845 -104.5249 -2.5936 -3.5519 -3.5694

JOB |

Energies

Energy Value Units
SCF Done: -918.423388516 Eh
Zero-point correction 0.285659 Eh
Thermal correction to Energy 0.307782 Eh
Thermal correction to Enthalpy 0.308726 Eh
Thermal correction to Gibbs Free Energy 0.230676 Eh
Sum of electronic and zero-point Energies -918.137730 Eh
Sum of electronic and thermal Energies -918.115606 Eh
Sum of electronic and thermal Enthalpies -918.114662 Eh
Sum of electronic and thermal Free Energies -918.192713 Eh

Spin

S^2

S**2 before annihilation = 0.7596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4440 2.5635 -2.9142 8.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4790 -93.0845 -104.5250 -2.5936 -3.5519 -3.5694

JOB |

Energies

Energy Value Units
SCF Done: -919.448644826 Eh

Energy Value Units
HF -919.4486448 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5628 2.3604 -2.8701 8.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0623 -94.1009 -105.4091 -2.6313 -3.6049 -4.0370

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