GENERAL INFO

Title: /113 1tay_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476461
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: -652.711966385 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5499 4.4271 -1.5196 7.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6302 -71.5882 -87.5740 10.0067 -2.9914 2.9841

JOB |

Energies

Energy Value Units
SCF Done: -652.711966385 Eh
Zero-point correction 0.239319 Eh
Thermal correction to Energy 0.254472 Eh
Thermal correction to Enthalpy 0.255416 Eh
Thermal correction to Gibbs Free Energy 0.195317 Eh
Sum of electronic and zero-point Energies -652.472647 Eh
Sum of electronic and thermal Energies -652.457495 Eh
Sum of electronic and thermal Enthalpies -652.456550 Eh
Sum of electronic and thermal Free Energies -652.516649 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5499 4.4271 -1.5196 7.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6302 -71.5882 -87.5740 10.0067 -2.9914 2.9841

JOB |

Energies

Energy Value Units
SCF Done: -653.432822883 Eh

Energy Value Units
HF -653.4328229 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7902 4.3365 -1.5141 7.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9193 -71.8776 -88.2073 9.9795 -3.1179 2.9396

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