GENERAL INFO

Title: isopyrazam_syn_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424051
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: -1215.53418273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6658 -1.6980 1.2698 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6657 -160.3758 -158.9782 -1.2159 -0.2154 0.2150

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418273 Eh
Zero-point correction 0.403536 Eh
Thermal correction to Energy 0.427261 Eh
Thermal correction to Enthalpy 0.428205 Eh
Thermal correction to Gibbs Free Energy 0.347934 Eh
Sum of electronic and zero-point Energies -1215.130647 Eh
Sum of electronic and thermal Energies -1215.106922 Eh
Sum of electronic and thermal Enthalpies -1215.105978 Eh
Sum of electronic and thermal Free Energies -1215.186249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6658 -1.6980 1.2698 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6657 -160.3758 -158.9782 -1.2159 -0.2154 0.2150

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418273 Eh

Energy Value Units
HF -1215.5341827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6658 -1.6980 1.2698 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6657 -160.3758 -158.9782 -1.2159 -0.2154 0.2150

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418273 Eh

Energy Value Units
HF -1215.5341827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6658 -1.6980 1.2698 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6657 -160.3758 -158.9782 -1.2159 -0.2154 0.2150

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.61318124 Eh

Energy Value Units
HF -1215.6131812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5270 -1.7351 1.2700 4.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6635 -160.1850 -158.2548 -1.2856 -0.1748 0.3295

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