GENERAL INFO

Title: /98 98_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476131
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H29BNO3
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: -893.345448056 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6282 -10.6017 1.2497 12.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0357 -150.0616 -124.9564 1.5405 -3.3921 -0.2670

JOB |

Energies

Energy Value Units
SCF Done: -893.345448056 Eh
Zero-point correction 0.434631 Eh
Thermal correction to Energy 0.457083 Eh
Thermal correction to Enthalpy 0.458027 Eh
Thermal correction to Gibbs Free Energy 0.379538 Eh
Sum of electronic and zero-point Energies -892.910817 Eh
Sum of electronic and thermal Energies -892.888365 Eh
Sum of electronic and thermal Enthalpies -892.887421 Eh
Sum of electronic and thermal Free Energies -892.965911 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6282 -10.6017 1.2497 12.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0357 -150.0616 -124.9564 1.5405 -3.3921 -0.2670

JOB |

Energies

Energy Value Units
SCF Done: -894.325599963 Eh

Energy Value Units
HF -894.3256 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4415 -10.4701 1.1835 11.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9510 -150.7397 -125.9853 1.7761 -3.5845 -0.2037

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