GENERAL INFO

Title: pendimethalin_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378795
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H19N3O4
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: -972.113024961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8028 -2.0818 1.5973 3.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6826 -144.2297 -124.1074 -6.8828 0.2242 -0.4561

JOB |

Energies

Energy Value Units
SCF Done: -972.113024961 Eh
Zero-point correction 0.318959 Eh
Thermal correction to Energy 0.339663 Eh
Thermal correction to Enthalpy 0.340607 Eh
Thermal correction to Gibbs Free Energy 0.269046 Eh
Sum of electronic and zero-point Energies -971.794066 Eh
Sum of electronic and thermal Energies -971.773362 Eh
Sum of electronic and thermal Enthalpies -971.772418 Eh
Sum of electronic and thermal Free Energies -971.843979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8028 -2.0818 1.5973 3.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6826 -144.2297 -124.1074 -6.8827 0.2242 -0.4561

JOB |

Energies

Energy Value Units
SCF Done: -972.113024961 Eh

Energy Value Units
HF -972.113025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8028 -2.0818 1.5973 3.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6826 -144.2297 -124.1074 -6.8827 0.2242 -0.4561

JOB |

Energies

Energy Value Units
SCF Done: -972.113024961 Eh

Energy Value Units
HF -972.113025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8028 -2.0818 1.5973 3.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6826 -144.2297 -124.1074 -6.8827 0.2242 -0.4561

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.178891273 Eh

Energy Value Units
HF -972.1788913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6972 -2.0001 1.5280 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0498 -142.8159 -123.4831 -6.7232 0.2839 -0.5224

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