GENERAL INFO

Title: chloranocryl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403213
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

JOB |

Energies

Energy Value Units
SCF Done: -1437.06795229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3195 2.8065 -0.0059 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2820 -93.9565 -99.6030 11.9816 -0.0154 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1437.06795229 Eh
Zero-point correction 0.168866 Eh
Thermal correction to Energy 0.182394 Eh
Thermal correction to Enthalpy 0.183338 Eh
Thermal correction to Gibbs Free Energy 0.126631 Eh
Sum of electronic and zero-point Energies -1436.899087 Eh
Sum of electronic and thermal Energies -1436.885558 Eh
Sum of electronic and thermal Enthalpies -1436.884614 Eh
Sum of electronic and thermal Free Energies -1436.941321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3195 2.8065 -0.0059 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2820 -93.9565 -99.6030 11.9816 -0.0154 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1437.06795229 Eh

Energy Value Units
HF -1437.0679523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3195 2.8065 -0.0059 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2820 -93.9565 -99.6030 11.9816 -0.0154 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1437.06795229 Eh

Energy Value Units
HF -1437.0679523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3195 2.8065 -0.0059 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2820 -93.9565 -99.6030 11.9816 -0.0154 0.0077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1437.11515640 Eh

Energy Value Units
HF -1437.1151564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2399 2.7521 -0.0056 4.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2704 -93.9347 -99.0268 11.7350 -0.0150 0.0074

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