GENERAL INFO

Title: chlorotoluron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245552
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H13ClN2O
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: -1034.05325548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5445 2.7214 -0.0073 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5481 -89.3880 -94.2874 16.5199 -0.0101 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1034.05325548 Eh
Zero-point correction 0.217177 Eh
Thermal correction to Energy 0.231433 Eh
Thermal correction to Enthalpy 0.232377 Eh
Thermal correction to Gibbs Free Energy 0.173695 Eh
Sum of electronic and zero-point Energies -1033.836079 Eh
Sum of electronic and thermal Energies -1033.821823 Eh
Sum of electronic and thermal Enthalpies -1033.820879 Eh
Sum of electronic and thermal Free Energies -1033.879561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5445 2.7214 -0.0073 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5481 -89.3880 -94.2874 16.5199 -0.0101 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1034.05325548 Eh

Energy Value Units
HF -1034.0532555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5445 2.7214 -0.0073 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5481 -89.3880 -94.2874 16.5199 -0.0101 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1034.05325548 Eh

Energy Value Units
HF -1034.0532555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5445 2.7214 -0.0073 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5481 -89.3880 -94.2874 16.5199 -0.0101 0.0071

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.09879312 Eh

Energy Value Units
HF -1034.0987931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5272 2.6344 -0.0072 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8094 -89.4860 -93.7626 16.1250 -0.0099 0.0069

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