GENERAL INFO

Title: bitertanol_RS_CONF92_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432611
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: -1091.00936452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6743 -1.0204 1.0146 2.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8765 -153.1642 -152.7875 2.7161 0.8395 -5.7411

JOB |

Energies

Energy Value Units
SCF Done: -1091.00936452 Eh
Zero-point correction 0.398782 Eh
Thermal correction to Energy 0.421326 Eh
Thermal correction to Enthalpy 0.422270 Eh
Thermal correction to Gibbs Free Energy 0.344630 Eh
Sum of electronic and zero-point Energies -1090.610582 Eh
Sum of electronic and thermal Energies -1090.588038 Eh
Sum of electronic and thermal Enthalpies -1090.587094 Eh
Sum of electronic and thermal Free Energies -1090.664734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6743 -1.0204 1.0146 2.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8765 -153.1642 -152.7875 2.7161 0.8395 -5.7411

JOB |

Energies

Energy Value Units
SCF Done: -1091.00936452 Eh

Energy Value Units
HF -1091.0093645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6743 -1.0204 1.0146 2.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8765 -153.1642 -152.7875 2.7161 0.8395 -5.7411

JOB |

Energies

Energy Value Units
SCF Done: -1091.00936452 Eh

Energy Value Units
HF -1091.0093645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6743 -1.0204 1.0146 2.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8765 -153.1642 -152.7875 2.7161 0.8395 -5.7411

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.08408446 Eh

Energy Value Units
HF -1091.0840845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5744 -1.0579 0.9526 2.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0787 -152.8812 -152.2551 2.4741 0.8553 -5.4789

Report data Creative Commons License
This HTML file Creative Commons License