GENERAL INFO

Title: isopyrazam_syn_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424053
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: -1215.53418281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6664 -1.6988 -1.2663 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6618 -160.3784 -158.9769 1.2134 -0.1981 -0.2101

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418281 Eh
Zero-point correction 0.403535 Eh
Thermal correction to Energy 0.427261 Eh
Thermal correction to Enthalpy 0.428205 Eh
Thermal correction to Gibbs Free Energy 0.347929 Eh
Sum of electronic and zero-point Energies -1215.130648 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 -1215.186254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6664 -1.6988 -1.2663 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6618 -160.3784 -158.9769 1.2134 -0.1981 -0.2101

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418281 Eh

Energy Value Units
HF -1215.5341828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6664 -1.6988 -1.2663 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6618 -160.3784 -158.9769 1.2134 -0.1981 -0.2101

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418281 Eh

Energy Value Units
HF -1215.5341828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6664 -1.6988 -1.2663 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6618 -160.3784 -158.9769 1.2134 -0.1981 -0.2101

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.61318161 Eh

Energy Value Units
HF -1215.6131816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5275 -1.7358 -1.2667 4.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6598 -160.1874 -158.2537 1.2836 -0.1592 -0.3249

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