GENERAL INFO

Title: /126 126_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476742
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BF2N2O4
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: -1024.68249797 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6418 2.4476 1.0533 3.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3158 -97.0905 -110.1547 -11.8216 -10.2902 -2.4696

JOB |

Energies

Energy Value Units
SCF Done: -1024.68249797 Eh
Zero-point correction 0.275801 Eh
Thermal correction to Energy 0.297566 Eh
Thermal correction to Enthalpy 0.298510 Eh
Thermal correction to Gibbs Free Energy 0.221920 Eh
Sum of electronic and zero-point Energies -1024.406697 Eh
Sum of electronic and thermal Energies -1024.384932 Eh
Sum of electronic and thermal Enthalpies -1024.383988 Eh
Sum of electronic and thermal Free Energies -1024.460578 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6418 2.4476 1.0533 3.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3158 -97.0905 -110.1547 -11.8216 -10.2902 -2.4696

JOB |

Energies

Energy Value Units
SCF Done: -1025.84440673 Eh

Energy Value Units
HF -1025.8444067 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5575 2.4230 0.9333 3.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7132 -98.6582 -111.0105 -11.7985 -10.7377 -2.6274

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