GENERAL INFO

Title: isoproturon_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403135
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: -653.081171924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5295 2.0281 1.8093 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8579 -87.8888 -94.0794 -10.1782 -5.7617 -4.7452

JOB |

Energies

Energy Value Units
SCF Done: -653.081171924 Eh
Zero-point correction 0.284178 Eh
Thermal correction to Energy 0.300186 Eh
Thermal correction to Enthalpy 0.301130 Eh
Thermal correction to Gibbs Free Energy 0.239865 Eh
Sum of electronic and zero-point Energies -652.796994 Eh
Sum of electronic and thermal Energies -652.780986 Eh
Sum of electronic and thermal Enthalpies -652.780042 Eh
Sum of electronic and thermal Free Energies -652.841307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5295 2.0281 1.8093 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8579 -87.8888 -94.0794 -10.1782 -5.7617 -4.7452

JOB |

Energies

Energy Value Units
SCF Done: -653.081171924 Eh

Energy Value Units
HF -653.0811719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5295 2.0281 1.8093 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8579 -87.8888 -94.0794 -10.1782 -5.7617 -4.7452

JOB |

Energies

Energy Value Units
SCF Done: -653.081171924 Eh

Energy Value Units
HF -653.0811719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5295 2.0281 1.8093 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8579 -87.8888 -94.0794 -10.1782 -5.7617 -4.7452

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -653.125518682 Eh

Energy Value Units
HF -653.1255187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4928 1.9766 1.7750 3.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6843 -87.9536 -93.8742 -9.9291 -5.7160 -4.5992

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