GENERAL INFO

Title: chlorotoluron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403198
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: -1034.05308900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4918 4.8774 0.0034 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4808 -90.0702 -94.3020 -2.5928 -0.0122 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1034.05308900 Eh
Zero-point correction 0.217118 Eh
Thermal correction to Energy 0.231356 Eh
Thermal correction to Enthalpy 0.232300 Eh
Thermal correction to Gibbs Free Energy 0.173313 Eh
Sum of electronic and zero-point Energies -1033.835971 Eh
Sum of electronic and thermal Energies -1033.821733 Eh
Sum of electronic and thermal Enthalpies -1033.820789 Eh
Sum of electronic and thermal Free Energies -1033.879776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4918 4.8774 0.0034 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4808 -90.0702 -94.3020 -2.5928 -0.0122 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1034.05308900 Eh

Energy Value Units
HF -1034.053089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4918 4.8774 0.0034 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4808 -90.0702 -94.3020 -2.5928 -0.0122 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1034.05308900 Eh

Energy Value Units
HF -1034.053089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4918 4.8774 0.0034 5.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4808 -90.0702 -94.3020 -2.5928 -0.0122 -0.0040

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.09861920 Eh

Energy Value Units
HF -1034.0986192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4524 4.7388 0.0031 5.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0215 -90.1222 -93.7780 -2.4632 -0.0112 -0.0039

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