GENERAL INFO

Title: /114 114_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476475
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: -2186.69108796 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7337 -0.6656 -3.0032 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9886 -143.5031 -158.0702 5.0076 4.6893 -0.6474

JOB |

Energies

Energy Value Units
SCF Done: -2186.69108796 Eh
Zero-point correction 0.286927 Eh
Thermal correction to Energy 0.309439 Eh
Thermal correction to Enthalpy 0.310383 Eh
Thermal correction to Gibbs Free Energy 0.230704 Eh
Sum of electronic and zero-point Energies -2186.404161 Eh
Sum of electronic and thermal Energies -2186.381649 Eh
Sum of electronic and thermal Enthalpies -2186.380705 Eh
Sum of electronic and thermal Free Energies -2186.460384 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7337 -0.6656 -3.0032 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9887 -143.5031 -158.0702 5.0076 4.6893 -0.6474

JOB |

Energies

Energy Value Units
SCF Done: -2188.03638985 Eh

Energy Value Units
HF -2188.0363899 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9047 -0.7819 -2.9015 4.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7894 -144.8685 -158.8440 5.4871 4.7936 -0.5968

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