GENERAL INFO

Title: pendimethalin_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279033
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: -972.113547745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1769 -1.8961 1.3845 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8503 -144.8236 -123.6650 -3.1644 -1.8775 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -972.113547745 Eh
Zero-point correction 0.318768 Eh
Thermal correction to Energy 0.339554 Eh
Thermal correction to Enthalpy 0.340498 Eh
Thermal correction to Gibbs Free Energy 0.268633 Eh
Sum of electronic and zero-point Energies -971.794780 Eh
Sum of electronic and thermal Energies -971.773994 Eh
Sum of electronic and thermal Enthalpies -971.773050 Eh
Sum of electronic and thermal Free Energies -971.844915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1769 -1.8961 1.3845 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8502 -144.8236 -123.6650 -3.1644 -1.8775 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -972.113547745 Eh

Energy Value Units
HF -972.1135477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1769 -1.8961 1.3845 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8502 -144.8236 -123.6650 -3.1644 -1.8775 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -972.113547745 Eh

Energy Value Units
HF -972.1135477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1769 -1.8961 1.3845 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8502 -144.8236 -123.6650 -3.1644 -1.8775 -0.1698

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.179394313 Eh

Energy Value Units
HF -972.1793943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0470 -1.8264 1.3261 3.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1020 -143.3974 -123.0970 -3.1476 -1.7461 -0.2386

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