GENERAL INFO

Title: isopyrazam_anti_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424066
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: -1215.53285435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 -2.3698 1.0762 4.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3523 -160.3309 -159.6651 2.2646 -0.8531 0.8031

JOB |

Energies

Energy Value Units
SCF Done: -1215.53285435 Eh
Zero-point correction 0.403480 Eh
Thermal correction to Energy 0.427271 Eh
Thermal correction to Enthalpy 0.428215 Eh
Thermal correction to Gibbs Free Energy 0.347045 Eh
Sum of electronic and zero-point Energies -1215.129374 Eh
Sum of electronic and thermal Energies -1215.105583 Eh
Sum of electronic and thermal Enthalpies -1215.104639 Eh
Sum of electronic and thermal Free Energies -1215.185809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 -2.3698 1.0762 4.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3523 -160.3309 -159.6651 2.2646 -0.8531 0.8031

JOB |

Energies

Energy Value Units
SCF Done: -1215.53285434 Eh

Energy Value Units
HF -1215.5328543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 -2.3698 1.0762 4.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3523 -160.3309 -159.6651 2.2646 -0.8531 0.8031

JOB |

Energies

Energy Value Units
SCF Done: -1215.53285434 Eh

Energy Value Units
HF -1215.5328543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 -2.3698 1.0762 4.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3523 -160.3309 -159.6651 2.2646 -0.8531 0.8031

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.61201165 Eh

Energy Value Units
HF -1215.6120117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0685 -2.3975 1.0714 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3888 -160.2548 -158.8632 2.1190 -0.7781 0.8384

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