GENERAL INFO

Title: isoproturon_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403136
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18N2O
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: -653.081954228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6936 3.7789 -0.0016 4.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2957 -90.3104 -96.5734 11.3882 -0.0059 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -653.081954228 Eh
Zero-point correction 0.283298 Eh
Thermal correction to Energy 0.298993 Eh
Thermal correction to Enthalpy 0.299938 Eh
Thermal correction to Gibbs Free Energy 0.237954 Eh
Sum of electronic and zero-point Energies -652.798656 Eh
Sum of electronic and thermal Energies -652.782961 Eh
Sum of electronic and thermal Enthalpies -652.782017 Eh
Sum of electronic and thermal Free Energies -652.844000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6936 3.7789 -0.0016 4.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2957 -90.3104 -96.5734 11.3882 -0.0059 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -653.081954228 Eh

Energy Value Units
HF -653.0819542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6936 3.7788 -0.0016 4.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2957 -90.3104 -96.5734 11.3882 -0.0059 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -653.081954228 Eh

Energy Value Units
HF -653.0819542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6936 3.7788 -0.0016 4.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2957 -90.3104 -96.5734 11.3882 -0.0059 0.0029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -653.126867460 Eh

Energy Value Units
HF -653.1268675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6508 3.6664 -0.0014 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6998 -90.4500 -96.1298 11.0962 -0.0054 0.0028

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