GENERAL INFO

Title: /74 74_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475599
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BN3O2
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: -768.203998335 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9623 1.8592 -1.4179 3.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0842 -98.2399 -95.3914 0.8667 -2.0895 7.6043

JOB |

Energies

Energy Value Units
SCF Done: -768.203998335 Eh
Zero-point correction 0.283634 Eh
Thermal correction to Energy 0.301449 Eh
Thermal correction to Enthalpy 0.302393 Eh
Thermal correction to Gibbs Free Energy 0.233829 Eh
Sum of electronic and zero-point Energies -767.920364 Eh
Sum of electronic and thermal Energies -767.902550 Eh
Sum of electronic and thermal Enthalpies -767.901605 Eh
Sum of electronic and thermal Free Energies -767.970170 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9623 1.8592 -1.4179 3.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0842 -98.2399 -95.3914 0.8668 -2.0895 7.6043

JOB |

Energies

Energy Value Units
SCF Done: -769.046537754 Eh

Energy Value Units
HF -769.0465378 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9967 2.0350 -1.2871 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9667 -99.2195 -96.3022 1.2879 -1.7331 7.7564

Report data Creative Commons License
This HTML file Creative Commons License