GENERAL INFO

Title: /102 102_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476635
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BN2O4
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: -979.750870324 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4774 -1.8163 -2.2244 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1792 -132.1577 -118.5028 -3.1805 -2.4536 -4.2285

JOB |

Energies

Energy Value Units
SCF Done: -979.750870324 Eh
Zero-point correction 0.332520 Eh
Thermal correction to Energy 0.355075 Eh
Thermal correction to Enthalpy 0.356019 Eh
Thermal correction to Gibbs Free Energy 0.279861 Eh
Sum of electronic and zero-point Energies -979.418350 Eh
Sum of electronic and thermal Energies -979.395796 Eh
Sum of electronic and thermal Enthalpies -979.394852 Eh
Sum of electronic and thermal Free Energies -979.471009 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4774 -1.8163 -2.2244 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1792 -132.1577 -118.5028 -3.1805 -2.4537 -4.2285

JOB |

Energies

Energy Value Units
SCF Done: -980.828469389 Eh

Energy Value Units
HF -980.8284694 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2668 -1.6825 -2.1356 4.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9340 -133.1585 -119.3675 -3.3938 -1.9751 -4.1442

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