GENERAL INFO

Title: /114 114_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476491
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H16BCl3N3O2
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: -2299.94081149 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0799 5.0399 -2.2217 8.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1472 -184.1438 -156.2151 15.2891 -3.0933 9.9731

JOB |

Energies

Energy Value Units
SCF Done: -2299.94081149 Eh
Zero-point correction 0.299242 Eh
Thermal correction to Energy 0.322361 Eh
Thermal correction to Enthalpy 0.323305 Eh
Thermal correction to Gibbs Free Energy 0.243529 Eh
Sum of electronic and zero-point Energies -2299.641570 Eh
Sum of electronic and thermal Energies -2299.618451 Eh
Sum of electronic and thermal Enthalpies -2299.617507 Eh
Sum of electronic and thermal Free Energies -2299.697283 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0799 5.0399 -2.2217 8.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1472 -184.1438 -156.2151 15.2892 -3.0933 9.9731

JOB |

Energies

Energy Value Units
SCF Done: -2301.41251860 Eh

Energy Value Units
HF -2301.4125186 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4232 5.0723 -2.0693 9.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6464 -185.8784 -157.0460 16.2238 -3.1316 9.8712

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