GENERAL INFO

Title: chloranocryl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245564
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl2NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1437.08606597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 3.9316 -0.5269 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1089 -94.3086 -98.1840 15.5422 -0.0708 -0.2527

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Energies

Energy Value Units
SCF Done: -1437.08606597 Eh
Zero-point correction 0.168507 Eh
Thermal correction to Energy 0.182094 Eh
Thermal correction to Enthalpy 0.183038 Eh
Thermal correction to Gibbs Free Energy 0.126413 Eh
Sum of electronic and zero-point Energies -1436.917559 Eh
Sum of electronic and thermal Energies -1436.903972 Eh
Sum of electronic and thermal Enthalpies -1436.903028 Eh
Sum of electronic and thermal Free Energies -1436.959653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 3.9316 -0.5269 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1089 -94.3086 -98.1840 15.5422 -0.0708 -0.2527

JOB |

Energies

Energy Value Units
SCF Done: -1437.08606597 Eh

Energy Value Units
HF -1437.086066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 3.9316 -0.5269 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1089 -94.3086 -98.1840 15.5422 -0.0708 -0.2527

JOB |

Energies

Energy Value Units
SCF Done: -1437.08606597 Eh

Energy Value Units
HF -1437.086066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 3.9316 -0.5269 5.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1089 -94.3086 -98.1840 15.5422 -0.0708 -0.2527

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1437.13237168 Eh

Energy Value Units
HF -1437.1323717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8093 3.8813 -0.5196 5.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0262 -94.2636 -97.6834 15.3286 -0.0983 -0.2647

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