GENERAL INFO

Title: /112 112_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476427
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BN3O4
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: -918.447287652 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3256 0.5110 -6.5683 7.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7652 -95.6250 -117.9716 -18.7488 11.4763 3.4359

JOB |

Energies

Energy Value Units
SCF Done: -918.447287652 Eh
Zero-point correction 0.288172 Eh
Thermal correction to Energy 0.310027 Eh
Thermal correction to Enthalpy 0.310972 Eh
Thermal correction to Gibbs Free Energy 0.233608 Eh
Sum of electronic and zero-point Energies -918.159115 Eh
Sum of electronic and thermal Energies -918.137260 Eh
Sum of electronic and thermal Enthalpies -918.136316 Eh
Sum of electronic and thermal Free Energies -918.213679 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3256 0.5110 -6.5683 7.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7653 -95.6250 -117.9716 -18.7488 11.4764 3.4359

JOB |

Energies

Energy Value Units
SCF Done: -919.472688042 Eh

Energy Value Units
HF -919.472688 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2329 0.3418 -6.6165 7.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3480 -96.6541 -119.1938 -18.6367 11.8441 3.6302

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