GENERAL INFO

Title: isoxaben_CONF127_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372023
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: -1111.07477499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9948 -0.2833 0.1392 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3166 -127.1472 -153.7432 4.8499 9.4560 -2.1448

JOB |

Energies

Energy Value Units
SCF Done: -1111.07477499 Eh
Zero-point correction 0.398918 Eh
Thermal correction to Energy 0.423733 Eh
Thermal correction to Enthalpy 0.424677 Eh
Thermal correction to Gibbs Free Energy 0.342416 Eh
Sum of electronic and zero-point Energies -1110.675857 Eh
Sum of electronic and thermal Energies -1110.651042 Eh
Sum of electronic and thermal Enthalpies -1110.650098 Eh
Sum of electronic and thermal Free Energies -1110.732359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9948 -0.2833 0.1392 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3166 -127.1472 -153.7432 4.8499 9.4560 -2.1448

JOB |

Energies

Energy Value Units
SCF Done: -1111.07477499 Eh

Energy Value Units
HF -1111.074775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9948 -0.2833 0.1392 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3166 -127.1472 -153.7432 4.8499 9.4560 -2.1448

JOB |

Energies

Energy Value Units
SCF Done: -1111.07477499 Eh

Energy Value Units
HF -1111.074775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9948 -0.2833 0.1392 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3166 -127.1472 -153.7432 4.8499 9.4560 -2.1448

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.15342102 Eh

Energy Value Units
HF -1111.153421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7779 -0.2920 0.0935 4.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5790 -127.4875 -153.0354 4.7372 9.2115 -2.0497

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