GENERAL INFO

Title: /137 137_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476982
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN2O4
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: -785.802857213 Eh

Spin

S^2

S**2 before annihilation = 0.7830

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0884 1.6814 3.1676 3.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6359 -85.5363 -95.8640 -0.8951 -0.4694 -6.6924

JOB |

Energies

Energy Value Units
SCF Done: -785.802857213 Eh
Zero-point correction 0.236117 Eh
Thermal correction to Energy 0.253764 Eh
Thermal correction to Enthalpy 0.254708 Eh
Thermal correction to Gibbs Free Energy 0.186956 Eh
Sum of electronic and zero-point Energies -785.566740 Eh
Sum of electronic and thermal Energies -785.549093 Eh
Sum of electronic and thermal Enthalpies -785.548149 Eh
Sum of electronic and thermal Free Energies -785.615901 Eh

Spin

S^2

S**2 before annihilation = 0.7830

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0884 1.6814 3.1676 3.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6359 -85.5363 -95.8640 -0.8951 -0.4694 -6.6924

JOB |

Energies

Energy Value Units
SCF Done: -786.683301469 Eh

Energy Value Units
HF -786.6833015 Eh

Spin

S^2

S**2 before annihilation = 0.7814

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1987 1.8583 3.2545 3.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0195 -86.6956 -96.1650 -0.9160 -0.5869 -6.6936

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