GENERAL INFO

Title: /77 77_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475644
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H32B3N6O2
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: -1295.58340767 Eh

Spin

S^2

S**2 before annihilation = 0.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6118 0.5088 -2.2256 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9206 -164.7519 -180.4793 -10.4480 -0.9287 -2.0257

JOB |

Energies

Energy Value Units
SCF Done: -1295.58340767 Eh
Zero-point correction 0.516654 Eh
Thermal correction to Energy 0.548316 Eh
Thermal correction to Enthalpy 0.549261 Eh
Thermal correction to Gibbs Free Energy 0.453774 Eh
Sum of electronic and zero-point Energies -1295.066753 Eh
Sum of electronic and thermal Energies -1295.035091 Eh
Sum of electronic and thermal Enthalpies -1295.034147 Eh
Sum of electronic and thermal Free Energies -1295.129633 Eh

Spin

S^2

S**2 before annihilation = 0.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6118 0.5089 -2.2256 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9206 -164.7519 -180.4793 -10.4481 -0.9287 -2.0257

JOB |

Energies

Energy Value Units
SCF Done: -1296.97896063 Eh

Energy Value Units
HF -1296.9789606 Eh

Spin

S^2

S**2 before annihilation = 0.7696

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8577 0.5446 -2.2247 3.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7452 -165.7997 -181.2511 -10.5535 -0.8309 -2.3689

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