GENERAL INFO

Title: /114 114_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476474
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H16BCl3N3O
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: -2186.69697924 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8718 1.8960 -3.9698 5.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1347 -145.1865 -161.5529 6.5132 -7.2324 2.0991

JOB |

Energies

Energy Value Units
SCF Done: -2186.69697924 Eh
Zero-point correction 0.288504 Eh
Thermal correction to Energy 0.309760 Eh
Thermal correction to Enthalpy 0.310704 Eh
Thermal correction to Gibbs Free Energy 0.235788 Eh
Sum of electronic and zero-point Energies -2186.408475 Eh
Sum of electronic and thermal Energies -2186.387219 Eh
Sum of electronic and thermal Enthalpies -2186.386275 Eh
Sum of electronic and thermal Free Energies -2186.461192 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8718 1.8960 -3.9698 5.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1347 -145.1865 -161.5528 6.5132 -7.2324 2.0991

JOB |

Energies

Energy Value Units
SCF Done: -2188.03994354 Eh

Energy Value Units
HF -2188.0399435 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9661 1.9830 -3.8076 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3180 -146.5866 -161.9143 7.3209 -7.5675 2.0608

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