GENERAL INFO

Title: isoxaben_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372021
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: -1111.07425384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 -0.3461 -5.5997 5.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9915 -127.6450 -146.6933 -5.8137 -5.5311 0.1146

JOB |

Energies

Energy Value Units
SCF Done: -1111.07425384 Eh
Zero-point correction 0.398944 Eh
Thermal correction to Energy 0.423718 Eh
Thermal correction to Enthalpy 0.424662 Eh
Thermal correction to Gibbs Free Energy 0.342809 Eh
Sum of electronic and zero-point Energies -1110.675310 Eh
Sum of electronic and thermal Energies -1110.650536 Eh
Sum of electronic and thermal Enthalpies -1110.649591 Eh
Sum of electronic and thermal Free Energies -1110.731445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 -0.3461 -5.5997 5.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9915 -127.6450 -146.6932 -5.8137 -5.5311 0.1146

JOB |

Energies

Energy Value Units
SCF Done: -1111.07425384 Eh

Energy Value Units
HF -1111.0742538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 -0.3461 -5.5997 5.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9915 -127.6450 -146.6932 -5.8137 -5.5311 0.1146

JOB |

Energies

Energy Value Units
SCF Done: -1111.07425384 Eh

Energy Value Units
HF -1111.0742538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3759 -0.3461 -5.5997 5.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9915 -127.6450 -146.6932 -5.8137 -5.5311 0.1146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.15312287 Eh

Energy Value Units
HF -1111.1531229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3849 -0.3485 -5.3205 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3842 -127.9295 -146.2948 -5.6015 -5.2629 0.1401

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