GENERAL INFO

Title: isopyrazam_syn_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424055
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: -1215.53418282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6662 -1.6989 1.2661 4.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6623 -160.3813 -158.9740 -1.2127 -0.1982 0.2064

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418282 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 0.347931 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 -1215.105977 Eh
Sum of electronic and thermal Free Energies -1215.186252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6662 -1.6989 1.2661 4.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6623 -160.3813 -158.9740 -1.2127 -0.1982 0.2064

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418282 Eh

Energy Value Units
HF -1215.5341828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6662 -1.6989 1.2661 4.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6623 -160.3813 -158.9740 -1.2127 -0.1982 0.2064

JOB |

Energies

Energy Value Units
SCF Done: -1215.53418282 Eh

Energy Value Units
HF -1215.5341828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6662 -1.6989 1.2661 4.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6623 -160.3813 -158.9740 -1.2127 -0.1982 0.2064

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.61318136 Eh

Energy Value Units
HF -1215.6131814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5273 -1.7359 1.2666 4.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6603 -160.1901 -158.2509 -1.2829 -0.1594 0.3214

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