GENERAL INFO

Title: /37 38_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474703
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BN3O4
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: -1148.03608393 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6923 -2.6446 -1.1958 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5892 -152.2313 -145.6851 -11.6137 7.1136 4.0327

JOB |

Energies

Energy Value Units
SCF Done: -1148.03608393 Eh
Zero-point correction 0.348430 Eh
Thermal correction to Energy 0.372052 Eh
Thermal correction to Enthalpy 0.372996 Eh
Thermal correction to Gibbs Free Energy 0.292716 Eh
Sum of electronic and zero-point Energies -1147.687654 Eh
Sum of electronic and thermal Energies -1147.664032 Eh
Sum of electronic and thermal Enthalpies -1147.663088 Eh
Sum of electronic and thermal Free Energies -1147.743368 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6923 -2.6446 -1.1958 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5892 -152.2313 -145.6851 -11.6137 7.1136 4.0326

JOB |

Energies

Energy Value Units
SCF Done: -1149.29279427 Eh

Energy Value Units
HF -1149.2927943 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7095 -2.7314 -0.9385 3.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8713 -153.2625 -146.1723 -12.1635 6.8195 4.5646

Report data Creative Commons License
This HTML file Creative Commons License