GENERAL INFO

Title: /14 14_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474182
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BN3O5
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: -1068.45063066 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1186 -3.0946 0.5909 7.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9893 -113.3756 -126.5627 -14.0863 0.2838 -2.1880

JOB |

Energies

Energy Value Units
SCF Done: -1068.45063066 Eh
Zero-point correction 0.282788 Eh
Thermal correction to Energy 0.304095 Eh
Thermal correction to Enthalpy 0.305039 Eh
Thermal correction to Gibbs Free Energy 0.228775 Eh
Sum of electronic and zero-point Energies -1068.167842 Eh
Sum of electronic and thermal Energies -1068.146536 Eh
Sum of electronic and thermal Enthalpies -1068.145592 Eh
Sum of electronic and thermal Free Energies -1068.221856 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1186 -3.0946 0.5909 7.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9893 -113.3756 -126.5627 -14.0863 0.2838 -2.1880

JOB |

Energies

Energy Value Units
SCF Done: -1069.63963332 Eh

Energy Value Units
HF -1069.6396333 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1909 -3.0456 0.3854 7.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1854 -114.3134 -126.6216 -14.0721 0.0605 -2.1046

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