GENERAL INFO

Title: butralin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378872
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: -1011.43915035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3245 -1.4744 1.5304 2.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8737 -153.2864 -130.4473 -7.3263 -4.0429 -2.9826

JOB |

Energies

Energy Value Units
SCF Done: -1011.43915035 Eh
Zero-point correction 0.347147 Eh
Thermal correction to Energy 0.368723 Eh
Thermal correction to Enthalpy 0.369667 Eh
Thermal correction to Gibbs Free Energy 0.295962 Eh
Sum of electronic and zero-point Energies -1011.092003 Eh
Sum of electronic and thermal Energies -1011.070428 Eh
Sum of electronic and thermal Enthalpies -1011.069483 Eh
Sum of electronic and thermal Free Energies -1011.143189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3245 -1.4744 1.5304 2.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8737 -153.2864 -130.4473 -7.3263 -4.0429 -2.9826

JOB |

Energies

Energy Value Units
SCF Done: -1011.43915035 Eh

Energy Value Units
HF -1011.4391504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3245 -1.4744 1.5304 2.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8737 -153.2864 -130.4473 -7.3263 -4.0429 -2.9826

JOB |

Energies

Energy Value Units
SCF Done: -1011.43915035 Eh

Energy Value Units
HF -1011.4391504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3245 -1.4744 1.5304 2.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8737 -153.2864 -130.4473 -7.3263 -4.0429 -2.9826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.50727600 Eh

Energy Value Units
HF -1011.507276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2608 -1.3772 1.4759 2.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9530 -151.7772 -129.8410 -7.2087 -3.8356 -2.9421

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