GENERAL INFO

Title: bitertanol_RS_CONF77_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432612
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N3O2
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: -1091.00956886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8802 -1.2905 2.1547 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8254 -148.4552 -154.0858 0.4218 7.1135 -8.7163

JOB |

Energies

Energy Value Units
SCF Done: -1091.00956886 Eh
Zero-point correction 0.398880 Eh
Thermal correction to Energy 0.421338 Eh
Thermal correction to Enthalpy 0.422282 Eh
Thermal correction to Gibbs Free Energy 0.344844 Eh
Sum of electronic and zero-point Energies -1090.610689 Eh
Sum of electronic and thermal Energies -1090.588231 Eh
Sum of electronic and thermal Enthalpies -1090.587287 Eh
Sum of electronic and thermal Free Energies -1090.664725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8802 -1.2905 2.1547 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8254 -148.4551 -154.0858 0.4218 7.1135 -8.7163

JOB |

Energies

Energy Value Units
SCF Done: -1091.00956886 Eh

Energy Value Units
HF -1091.0095689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8802 -1.2905 2.1547 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8254 -148.4551 -154.0858 0.4218 7.1135 -8.7163

JOB |

Energies

Energy Value Units
SCF Done: -1091.00956886 Eh

Energy Value Units
HF -1091.0095689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8802 -1.2905 2.1547 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8254 -148.4551 -154.0858 0.4218 7.1135 -8.7163

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.08455615 Eh

Energy Value Units
HF -1091.0845562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7622 -1.3073 2.0410 2.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8136 -148.4451 -153.4817 0.2842 6.8142 -8.3576

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