GENERAL INFO

Title: /113 1tay_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476462
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H15BN3O2
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: -652.695225927 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4622 1.8726 -1.1058 2.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2443 -85.7854 -83.1677 0.4899 -9.0111 3.3260

JOB |

Energies

Energy Value Units
SCF Done: -652.695225927 Eh
Zero-point correction 0.236681 Eh
Thermal correction to Energy 0.253303 Eh
Thermal correction to Enthalpy 0.254247 Eh
Thermal correction to Gibbs Free Energy 0.190893 Eh
Sum of electronic and zero-point Energies -652.458545 Eh
Sum of electronic and thermal Energies -652.441923 Eh
Sum of electronic and thermal Enthalpies -652.440979 Eh
Sum of electronic and thermal Free Energies -652.504333 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4622 1.8726 -1.1058 2.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2443 -85.7854 -83.1677 0.4899 -9.0111 3.3260

JOB |

Energies

Energy Value Units
SCF Done: -653.416756503 Eh

Energy Value Units
HF -653.4167565 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5023 1.7655 -0.9626 2.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9732 -86.4203 -84.0525 0.5896 -9.4063 3.1558

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