GENERAL INFO

Title: butralin_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378873
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
1.6724 -0.8660 1.7877 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9899 -154.4549 -129.6838 -3.2627 -4.6407 0.9300

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 -1011.093084 Eh
Sum of electronic and thermal Energies -1011.071555 Eh
Sum of electronic and thermal Enthalpies -1011.070611 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
1.6724 -0.8660 1.7877 2.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9900 -154.4549 -129.6838 -3.2627 -4.6407 0.9300

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
1.6724 -0.8660 1.7877 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9899 -154.4549 -129.6838 -3.2627 -4.6407 0.9300

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
1.6724 -0.8660 1.7877 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9899 -154.4549 -129.6838 -3.2627 -4.6407 0.9300

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1011.50822734 Eh

Energy Value Units
HF -1011.5082273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5794 -0.7923 1.7211 2.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9798 -152.9947 -129.1225 -3.2761 -4.4073 0.8136

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