GENERAL INFO

Title: butralin_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378874
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: -1011.43997813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6778 -0.6842 1.7744 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2460 -154.1364 -129.6974 -4.2928 -4.6429 0.9246

JOB |

Energies

Energy Value Units
SCF Done: -1011.43997813 Eh
Zero-point correction 0.347113 Eh
Thermal correction to Energy 0.368662 Eh
Thermal correction to Enthalpy 0.369607 Eh
Thermal correction to Gibbs Free Energy 0.296201 Eh
Sum of electronic and zero-point Energies -1011.092865 Eh
Sum of electronic and thermal Energies -1011.071316 Eh
Sum of electronic and thermal Enthalpies -1011.070371 Eh
Sum of electronic and thermal Free Energies -1011.143777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6778 -0.6842 1.7744 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2460 -154.1364 -129.6974 -4.2928 -4.6429 0.9246

JOB |

Energies

Energy Value Units
SCF Done: -1011.43997813 Eh

Energy Value Units
HF -1011.4399781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6778 -0.6842 1.7744 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2460 -154.1364 -129.6974 -4.2928 -4.6429 0.9246

JOB |

Energies

Energy Value Units
SCF Done: -1011.43997813 Eh

Energy Value Units
HF -1011.4399781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6778 -0.6842 1.7744 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2460 -154.1363 -129.6974 -4.2928 -4.6429 0.9246

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.50790003 Eh

Energy Value Units
HF -1011.5079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5884 -0.6081 1.7062 2.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2287 -152.6870 -129.1355 -4.2643 -4.4095 0.8020

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