GENERAL INFO

Title: pendimethalin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378796
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: -972.113536702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 -2.6703 0.9581 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8580 -141.8845 -124.1922 11.2761 2.4512 -2.8999

JOB |

Energies

Energy Value Units
SCF Done: -972.113536702 Eh
Zero-point correction 0.318569 Eh
Thermal correction to Energy 0.339422 Eh
Thermal correction to Enthalpy 0.340366 Eh
Thermal correction to Gibbs Free Energy 0.268261 Eh
Sum of electronic and zero-point Energies -971.794968 Eh
Sum of electronic and thermal Energies -971.774115 Eh
Sum of electronic and thermal Enthalpies -971.773171 Eh
Sum of electronic and thermal Free Energies -971.845276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 -2.6704 0.9581 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8580 -141.8846 -124.1922 11.2762 2.4512 -2.8999

JOB |

Energies

Energy Value Units
SCF Done: -972.113536702 Eh

Energy Value Units
HF -972.1135367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 -2.6704 0.9581 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8580 -141.8845 -124.1922 11.2762 2.4512 -2.8999

JOB |

Energies

Energy Value Units
SCF Done: -972.113536702 Eh

Energy Value Units
HF -972.1135367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 -2.6704 0.9581 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8580 -141.8845 -124.1922 11.2762 2.4512 -2.8999

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.179533963 Eh

Energy Value Units
HF -972.179534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4590 -2.5592 0.9225 3.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0558 -140.5013 -123.5867 10.9691 2.3345 -2.8328

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