GENERAL INFO

Title: /41 41_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474828
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO2
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: -698.019610826 Eh

Spin

S^2

S**2 before annihilation = 0.7925

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7296 1.5966 1.7716 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6651 -95.5688 -95.0883 0.3280 2.9942 -5.6092

JOB |

Energies

Energy Value Units
SCF Done: -698.019610826 Eh
Zero-point correction 0.293657 Eh
Thermal correction to Energy 0.312206 Eh
Thermal correction to Enthalpy 0.313150 Eh
Thermal correction to Gibbs Free Energy 0.244694 Eh
Sum of electronic and zero-point Energies -697.725954 Eh
Sum of electronic and thermal Energies -697.707405 Eh
Sum of electronic and thermal Enthalpies -697.706461 Eh
Sum of electronic and thermal Free Energies -697.774917 Eh

Spin

S^2

S**2 before annihilation = 0.7925

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7296 1.5966 1.7716 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6651 -95.5688 -95.0883 0.3280 2.9942 -5.6092

JOB |

Energies

Energy Value Units
SCF Done: -698.783616497 Eh

Energy Value Units
HF -698.7836165 Eh

Spin

S^2

S**2 before annihilation = 0.7910

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7840 1.4364 1.8899 3.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4868 -96.2973 -95.7482 -0.2760 2.8926 -5.4348

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