GENERAL INFO

Title: isopyrazam_syn_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424054
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23F2N3O
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: -1215.53233548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9631 -0.5323 -0.9860 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5755 -159.6746 -150.0511 8.6650 8.5348 1.8719

JOB |

Energies

Energy Value Units
SCF Done: -1215.53233548 Eh
Zero-point correction 0.403229 Eh
Thermal correction to Energy 0.426936 Eh
Thermal correction to Enthalpy 0.427881 Eh
Thermal correction to Gibbs Free Energy 0.347489 Eh
Sum of electronic and zero-point Energies -1215.129107 Eh
Sum of electronic and thermal Energies -1215.105399 Eh
Sum of electronic and thermal Enthalpies -1215.104455 Eh
Sum of electronic and thermal Free Energies -1215.184847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9631 -0.5323 -0.9860 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5755 -159.6746 -150.0511 8.6650 8.5348 1.8719

JOB |

Energies

Energy Value Units
SCF Done: -1215.53233548 Eh

Energy Value Units
HF -1215.5323355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9631 -0.5323 -0.9860 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5756 -159.6746 -150.0511 8.6650 8.5348 1.8719

JOB |

Energies

Energy Value Units
SCF Done: -1215.53233548 Eh

Energy Value Units
HF -1215.5323355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9631 -0.5323 -0.9860 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5756 -159.6746 -150.0511 8.6650 8.5348 1.8719

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.61126013 Eh

Energy Value Units
HF -1215.6112601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8616 -0.4674 -0.9531 4.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3303 -159.1771 -149.8046 8.4753 8.0808 1.8549

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