GENERAL INFO

Title: /49 49_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475001
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BN2O3
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: -866.519208753 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8962 2.0037 1.0031 12.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4351 -100.3100 -117.4320 13.2854 -0.2825 -4.2191

JOB |

Energies

Energy Value Units
SCF Done: -866.519208753 Eh
Zero-point correction 0.328374 Eh
Thermal correction to Energy 0.347017 Eh
Thermal correction to Enthalpy 0.347962 Eh
Thermal correction to Gibbs Free Energy 0.276671 Eh
Sum of electronic and zero-point Energies -866.190835 Eh
Sum of electronic and thermal Energies -866.172191 Eh
Sum of electronic and thermal Enthalpies -866.171247 Eh
Sum of electronic and thermal Free Energies -866.242538 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8962 2.0037 1.0031 12.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4351 -100.3100 -117.4320 13.2854 -0.2825 -4.2191

JOB |

Energies

Energy Value Units
SCF Done: -867.469781814 Eh

Energy Value Units
HF -867.4697818 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1575 1.8637 0.9995 12.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7256 -100.7697 -118.0879 12.4130 -0.3965 -4.1971

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