GENERAL INFO

Title: /49 49_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475005
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN2O5
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: -1056.10450539 Eh

Spin

S^2

S**2 before annihilation = 0.7915

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8398 1.0468 -2.0477 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4091 -141.9708 -119.2907 -2.3255 0.3395 3.8705

JOB |

Energies

Energy Value Units
SCF Done: -1056.10450539 Eh
Zero-point correction 0.364336 Eh
Thermal correction to Energy 0.387397 Eh
Thermal correction to Enthalpy 0.388341 Eh
Thermal correction to Gibbs Free Energy 0.308433 Eh
Sum of electronic and zero-point Energies -1055.740170 Eh
Sum of electronic and thermal Energies -1055.717109 Eh
Sum of electronic and thermal Enthalpies -1055.716164 Eh
Sum of electronic and thermal Free Energies -1055.796072 Eh

Spin

S^2

S**2 before annihilation = 0.7915

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8398 1.0468 -2.0477 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4091 -141.9708 -119.2907 -2.3255 0.3395 3.8705

JOB |

Energies

Energy Value Units
SCF Done: -1057.27310094 Eh

Energy Value Units
HF -1057.2731009 Eh

Spin

S^2

S**2 before annihilation = 0.7904

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8178 1.2410 -2.0186 2.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9581 -143.1054 -120.1622 -3.0893 0.2516 4.0299

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