GENERAL INFO

Title: butralin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378871
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21N3O4
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: -1011.44023578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6722 -0.8650 1.7904 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9931 -154.4603 -129.6807 -3.2614 -4.6453 0.9277

JOB |

Energies

Energy Value Units
SCF Done: -1011.44023578 Eh
Zero-point correction 0.347151 Eh
Thermal correction to Energy 0.368680 Eh
Thermal correction to Enthalpy 0.369624 Eh
Thermal correction to Gibbs Free Energy 0.296412 Eh
Sum of electronic and zero-point Energies -1011.093085 Eh
Sum of electronic and thermal Energies -1011.071556 Eh
Sum of electronic and thermal Enthalpies -1011.070612 Eh
Sum of electronic and thermal Free Energies -1011.143824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6722 -0.8650 1.7904 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9931 -154.4603 -129.6807 -3.2614 -4.6453 0.9277

JOB |

Energies

Energy Value Units
SCF Done: -1011.44023578 Eh

Energy Value Units
HF -1011.4402358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6722 -0.8650 1.7904 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9931 -154.4603 -129.6807 -3.2614 -4.6453 0.9277

JOB |

Energies

Energy Value Units
SCF Done: -1011.44023578 Eh

Energy Value Units
HF -1011.4402358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6722 -0.8650 1.7904 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9931 -154.4602 -129.6807 -3.2614 -4.6453 0.9277

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.50822745 Eh

Energy Value Units
HF -1011.5082274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5792 -0.7913 1.7237 2.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9827 -152.9998 -129.1195 -3.2749 -4.4117 0.8113

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