GENERAL INFO

Title: diuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403155
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O
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: -1454.34157099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5730 -4.7132 -0.0027 7.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7342 -93.5006 -99.5575 6.8666 0.0085 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1454.34157099 Eh
Zero-point correction 0.180077 Eh
Thermal correction to Energy 0.193872 Eh
Thermal correction to Enthalpy 0.194817 Eh
Thermal correction to Gibbs Free Energy 0.136587 Eh
Sum of electronic and zero-point Energies -1454.161494 Eh
Sum of electronic and thermal Energies -1454.147699 Eh
Sum of electronic and thermal Enthalpies -1454.146754 Eh
Sum of electronic and thermal Free Energies -1454.204984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5730 -4.7132 -0.0027 7.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7342 -93.5006 -99.5575 6.8666 0.0085 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1454.34157099 Eh

Energy Value Units
HF -1454.341571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5730 -4.7132 -0.0027 7.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7342 -93.5006 -99.5575 6.8666 0.0085 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1454.34157099 Eh

Energy Value Units
HF -1454.341571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5730 -4.7132 -0.0027 7.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7342 -93.5006 -99.5575 6.8666 0.0085 -0.0042

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.39030496 Eh

Energy Value Units
HF -1454.390305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5028 -4.5641 -0.0026 7.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9332 -93.5621 -98.9674 6.7370 0.0085 -0.0041

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