GENERAL INFO

Title: /114 114_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476492
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: -2299.92480245 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3898 2.2919 1.0815 5.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8300 -173.6866 -151.9545 0.5206 -0.7531 -1.5780

JOB |

Energies

Energy Value Units
SCF Done: -2299.92480245 Eh
Zero-point correction 0.297059 Eh
Thermal correction to Energy 0.321672 Eh
Thermal correction to Enthalpy 0.322616 Eh
Thermal correction to Gibbs Free Energy 0.237699 Eh
Sum of electronic and zero-point Energies -2299.627743 Eh
Sum of electronic and thermal Energies -2299.603131 Eh
Sum of electronic and thermal Enthalpies -2299.602187 Eh
Sum of electronic and thermal Free Energies -2299.687103 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3898 2.2919 1.0816 5.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8300 -173.6866 -151.9545 0.5206 -0.7531 -1.5780

JOB |

Energies

Energy Value Units
SCF Done: -2301.39695233 Eh

Energy Value Units
HF -2301.3969523 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7031 2.4273 1.0169 6.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3297 -174.4419 -153.1774 1.0549 -0.7553 -1.5752

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