GENERAL INFO

Title: /53 53_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475095
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H20BN2O5
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: -1092.93934238 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8413 3.4560 0.0202 3.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5702 -110.8509 -138.8254 6.2060 0.5214 -11.5225

JOB |

Energies

Energy Value Units
SCF Done: -1092.93934238 Eh
Zero-point correction 0.345338 Eh
Thermal correction to Energy 0.369404 Eh
Thermal correction to Enthalpy 0.370349 Eh
Thermal correction to Gibbs Free Energy 0.286476 Eh
Sum of electronic and zero-point Energies -1092.594005 Eh
Sum of electronic and thermal Energies -1092.569938 Eh
Sum of electronic and thermal Enthalpies -1092.568994 Eh
Sum of electronic and thermal Free Energies -1092.652867 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8413 3.4560 0.0202 3.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5702 -110.8509 -138.8254 6.2061 0.5214 -11.5225

JOB |

Energies

Energy Value Units
SCF Done: -1094.14958774 Eh

Energy Value Units
HF -1094.1495877 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8612 3.2908 0.0732 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3643 -112.2507 -139.9246 6.2684 0.2144 -11.7479

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