GENERAL INFO

Title: /114 114_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476489
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H18BCl3N3O4
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: -2489.48077544 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5052 1.6531 -1.4392 5.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5207 -175.4552 -197.0684 11.8425 23.0237 0.1219

JOB |

Energies

Energy Value Units
SCF Done: -2489.48077544 Eh
Zero-point correction 0.332162 Eh
Thermal correction to Energy 0.360794 Eh
Thermal correction to Enthalpy 0.361738 Eh
Thermal correction to Gibbs Free Energy 0.265052 Eh
Sum of electronic and zero-point Energies -2489.148613 Eh
Sum of electronic and thermal Energies -2489.119982 Eh
Sum of electronic and thermal Enthalpies -2489.119038 Eh
Sum of electronic and thermal Free Energies -2489.215724 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5052 1.6531 -1.4392 5.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5207 -175.4552 -197.0684 11.8425 23.0238 0.1219

JOB |

Energies

Energy Value Units
SCF Done: -2491.17628641 Eh

Energy Value Units
HF -2491.1762864 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6007 1.7335 -1.2306 5.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5630 -177.1965 -197.8086 12.1010 22.8223 0.2823

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