GENERAL INFO

Title: /24 24_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474417
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H33B2N4O4
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: -1921.30172309 Eh

Spin

S^2

S**2 before annihilation = 0.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2471 -0.2025 0.2775 0.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7179 -251.2829 -248.3441 -7.7664 0.1748 -6.4548

JOB |

Energies

Energy Value Units
SCF Done: -1921.30172309 Eh
Zero-point correction 0.626291 Eh
Thermal correction to Energy 0.665737 Eh
Thermal correction to Enthalpy 0.666681 Eh
Thermal correction to Gibbs Free Energy 0.548574 Eh
Sum of electronic and zero-point Energies -1920.675432 Eh
Sum of electronic and thermal Energies -1920.635986 Eh
Sum of electronic and thermal Enthalpies -1920.635042 Eh
Sum of electronic and thermal Free Energies -1920.753149 Eh

Spin

S^2

S**2 before annihilation = 0.7775

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2471 -0.2025 0.2775 0.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7178 -251.2829 -248.3441 -7.7664 0.1747 -6.4548

JOB |

Energies

Energy Value Units
SCF Done: -1923.36223642 Eh

Energy Value Units
HF -1923.3622364 Eh

Spin

S^2

S**2 before annihilation = 0.7777

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1313 -0.1879 0.3917 0.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8619 -253.0214 -249.6699 -7.6666 -0.3588 -6.6032

Report data Creative Commons License
This HTML file Creative Commons License