GENERAL INFO

Title: /21 21_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474355
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BN2O5
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: -1014.44093979 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9675 -4.0076 -1.0137 9.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8794 -127.6640 -121.5304 7.8941 -12.1731 -16.2136

JOB |

Energies

Energy Value Units
SCF Done: -1014.44093979 Eh
Zero-point correction 0.291984 Eh
Thermal correction to Energy 0.313133 Eh
Thermal correction to Enthalpy 0.314078 Eh
Thermal correction to Gibbs Free Energy 0.239207 Eh
Sum of electronic and zero-point Energies -1014.148956 Eh
Sum of electronic and thermal Energies -1014.127806 Eh
Sum of electronic and thermal Enthalpies -1014.126862 Eh
Sum of electronic and thermal Free Energies -1014.201733 Eh

Spin

S^2

S**2 before annihilation = 0.7878

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9675 -4.0076 -1.0137 9.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8794 -127.6640 -121.5304 7.8941 -12.1731 -16.2136

JOB |

Energies

Energy Value Units
SCF Done: -1015.56841189 Eh

Energy Value Units
HF -1015.5684119 Eh

Spin

S^2

S**2 before annihilation = 0.7848

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1844 -3.9094 -1.0278 10.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3827 -129.2131 -122.7726 8.1953 -12.3522 -16.5544

Report data Creative Commons License
This HTML file Creative Commons License