GENERAL INFO

Title: /4 4_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474769
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BN3O6
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: -1181.68403220 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5246 2.2128 -1.3601 8.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6144 -116.0828 -129.9234 14.8191 8.3503 -3.5014

JOB |

Energies

Energy Value Units
SCF Done: -1181.68403220 Eh
Zero-point correction 0.290873 Eh
Thermal correction to Energy 0.315385 Eh
Thermal correction to Enthalpy 0.316330 Eh
Thermal correction to Gibbs Free Energy 0.231736 Eh
Sum of electronic and zero-point Energies -1181.393160 Eh
Sum of electronic and thermal Energies -1181.368647 Eh
Sum of electronic and thermal Enthalpies -1181.367703 Eh
Sum of electronic and thermal Free Energies -1181.452296 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5246 2.2128 -1.3601 8.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6144 -116.0828 -129.9234 14.8191 8.3503 -3.5014

JOB |

Energies

Energy Value Units
SCF Done: -1183.00283162 Eh

Energy Value Units
HF -1183.0028316 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6287 2.0063 -1.1951 8.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6529 -116.6194 -130.8593 14.7756 8.3851 -3.9096

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