GENERAL INFO

Title: /50 50_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475042
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23B2N4O2
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: -965.560958027 Eh

Spin

S^2

S**2 before annihilation = 0.7703

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8932 1.0016 -1.5994 2.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8106 -121.2665 -134.7190 5.1170 -5.7067 4.9124

JOB |

Energies

Energy Value Units
SCF Done: -965.560958027 Eh
Zero-point correction 0.370775 Eh
Thermal correction to Energy 0.394797 Eh
Thermal correction to Enthalpy 0.395742 Eh
Thermal correction to Gibbs Free Energy 0.316073 Eh
Sum of electronic and zero-point Energies -965.190183 Eh
Sum of electronic and thermal Energies -965.166161 Eh
Sum of electronic and thermal Enthalpies -965.165216 Eh
Sum of electronic and thermal Free Energies -965.244885 Eh

Spin

S^2

S**2 before annihilation = 0.7703

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8932 1.0016 -1.5994 2.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8106 -121.2665 -134.7190 5.1170 -5.7067 4.9124

JOB |

Energies

Energy Value Units
SCF Done: -966.607262793 Eh

Energy Value Units
HF -966.6072628 Eh

Spin

S^2

S**2 before annihilation = 0.7703

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6222 1.1522 -1.6497 2.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9556 -121.9316 -135.8400 5.8884 -5.7975 4.9604

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