GENERAL INFO

Title: /89 89_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475923
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H25BNO4
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: -813.845157534 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4377 1.6525 -4.1928 5.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4676 -92.7494 -120.4830 -3.9364 3.1183 7.2789

JOB |

Energies

Energy Value Units
SCF Done: -813.845157534 Eh
Zero-point correction 0.365738 Eh
Thermal correction to Energy 0.387530 Eh
Thermal correction to Enthalpy 0.388475 Eh
Thermal correction to Gibbs Free Energy 0.313685 Eh
Sum of electronic and zero-point Energies -813.479419 Eh
Sum of electronic and thermal Energies -813.457627 Eh
Sum of electronic and thermal Enthalpies -813.456683 Eh
Sum of electronic and thermal Free Energies -813.531472 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4377 1.6525 -4.1928 5.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4676 -92.7494 -120.4830 -3.9364 3.1183 7.2789

JOB |

Energies

Energy Value Units
SCF Done: -814.755943241 Eh

Energy Value Units
HF -814.7559432 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4122 1.7189 -4.0109 5.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9470 -94.1990 -121.0029 -4.4872 3.1120 7.5737

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