GENERAL INFO

Title: /19 19_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474291
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN4O5
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: -1046.53204527 Eh

Spin

S^2

S**2 before annihilation = 0.7768

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6331 -4.6805 1.4200 9.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1288 -124.2476 -114.6188 -13.6578 -3.9794 7.3175

JOB |

Energies

Energy Value Units
SCF Done: -1046.53204527 Eh
Zero-point correction 0.269603 Eh
Thermal correction to Energy 0.290000 Eh
Thermal correction to Enthalpy 0.290944 Eh
Thermal correction to Gibbs Free Energy 0.217925 Eh
Sum of electronic and zero-point Energies -1046.262442 Eh
Sum of electronic and thermal Energies -1046.242046 Eh
Sum of electronic and thermal Enthalpies -1046.241102 Eh
Sum of electronic and thermal Free Energies -1046.314121 Eh

Spin

S^2

S**2 before annihilation = 0.7768

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6331 -4.6805 1.4200 9.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1288 -124.2476 -114.6188 -13.6578 -3.9794 7.3175

JOB |

Energies

Energy Value Units
SCF Done: -1047.69787923 Eh

Energy Value Units
HF -1047.6978792 Eh

Spin

S^2

S**2 before annihilation = 0.7743

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7990 -4.9169 1.4787 10.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3089 -125.5846 -115.9131 -14.3188 -4.0152 7.1181

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