GENERAL INFO

Title: /124 124_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476696
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BNO4
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: -773.372429014 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1482 -0.6271 0.3342 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0945 -97.6730 -92.6118 -9.9896 -10.4815 -6.4944

JOB |

Energies

Energy Value Units
SCF Done: -773.372429014 Eh
Zero-point correction 0.318708 Eh
Thermal correction to Energy 0.338109 Eh
Thermal correction to Enthalpy 0.339053 Eh
Thermal correction to Gibbs Free Energy 0.265997 Eh
Sum of electronic and zero-point Energies -773.053721 Eh
Sum of electronic and thermal Energies -773.034320 Eh
Sum of electronic and thermal Enthalpies -773.033376 Eh
Sum of electronic and thermal Free Energies -773.106432 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1482 -0.6271 0.3342 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0945 -97.6730 -92.6118 -9.9896 -10.4815 -6.4944

JOB |

Energies

Energy Value Units
SCF Done: -774.237155610 Eh

Energy Value Units
HF -774.2371556 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2477 -0.3410 0.3790 3.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6438 -98.7673 -93.4521 -10.0484 -10.4497 -6.3517

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