GENERAL INFO

Title: isoxaben_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372024
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24N2O4
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: -1111.07425397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 -0.3490 -5.6005 5.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0124 -127.6512 -146.6964 5.8276 5.5272 0.1086

JOB |

Energies

Energy Value Units
SCF Done: -1111.07425397 Eh
Zero-point correction 0.398946 Eh
Thermal correction to Energy 0.423717 Eh
Thermal correction to Enthalpy 0.424661 Eh
Thermal correction to Gibbs Free Energy 0.342832 Eh
Sum of electronic and zero-point Energies -1110.675308 Eh
Sum of electronic and thermal Energies -1110.650537 Eh
Sum of electronic and thermal Enthalpies -1110.649593 Eh
Sum of electronic and thermal Free Energies -1110.731422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 -0.3490 -5.6005 5.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0124 -127.6512 -146.6964 5.8276 5.5272 0.1086

JOB |

Energies

Energy Value Units
SCF Done: -1111.07425397 Eh

Energy Value Units
HF -1111.074254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 -0.3490 -5.6005 5.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0124 -127.6512 -146.6964 5.8276 5.5272 0.1086

JOB |

Energies

Energy Value Units
SCF Done: -1111.07425397 Eh

Energy Value Units
HF -1111.074254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 -0.3490 -5.6005 5.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0124 -127.6512 -146.6964 5.8276 5.5272 0.1086

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.15312320 Eh

Energy Value Units
HF -1111.1531232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3896 -0.3511 -5.3213 5.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4037 -127.9354 -146.2981 5.6145 5.2592 0.1345

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