GENERAL INFO

Title: /41 41_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474831
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BNO4
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: -887.580574437 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7007 2.4582 -1.4096 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8782 -120.7986 -120.9725 -10.0259 5.1898 13.1405

JOB |

Energies

Energy Value Units
SCF Done: -887.580574437 Eh
Zero-point correction 0.330600 Eh
Thermal correction to Energy 0.352721 Eh
Thermal correction to Enthalpy 0.353665 Eh
Thermal correction to Gibbs Free Energy 0.276041 Eh
Sum of electronic and zero-point Energies -887.249974 Eh
Sum of electronic and thermal Energies -887.227854 Eh
Sum of electronic and thermal Enthalpies -887.226909 Eh
Sum of electronic and thermal Free Energies -887.304534 Eh

Spin

S^2

S**2 before annihilation = 0.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7007 2.4582 -1.4096 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8783 -120.7986 -120.9725 -10.0259 5.1898 13.1405

JOB |

Energies

Energy Value Units
SCF Done: -888.564592762 Eh

Energy Value Units
HF -888.5645928 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5971 2.3770 -1.3848 4.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2799 -121.9657 -121.7781 -10.0850 4.6459 12.9202

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