GENERAL INFO

Title: bitertanol_RS_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432614
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: -1091.01080587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8869 -1.1728 -0.2188 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2362 -154.5790 -152.3641 -0.3527 -0.7894 10.3961

JOB |

Energies

Energy Value Units
SCF Done: -1091.01080587 Eh
Zero-point correction 0.399124 Eh
Thermal correction to Energy 0.421564 Eh
Thermal correction to Enthalpy 0.422508 Eh
Thermal correction to Gibbs Free Energy 0.345949 Eh
Sum of electronic and zero-point Energies -1090.611682 Eh
Sum of electronic and thermal Energies -1090.589242 Eh
Sum of electronic and thermal Enthalpies -1090.588298 Eh
Sum of electronic and thermal Free Energies -1090.664857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8869 -1.1728 -0.2188 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2362 -154.5791 -152.3641 -0.3527 -0.7894 10.3961

JOB |

Energies

Energy Value Units
SCF Done: -1091.01080587 Eh

Energy Value Units
HF -1091.0108059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8869 -1.1728 -0.2188 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2362 -154.5790 -152.3641 -0.3527 -0.7894 10.3961

JOB |

Energies

Energy Value Units
SCF Done: -1091.01080587 Eh

Energy Value Units
HF -1091.0108059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8869 -1.1728 -0.2188 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2362 -154.5790 -152.3641 -0.3527 -0.7894 10.3961

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1091.08566409 Eh

Energy Value Units
HF -1091.0856641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7966 -1.2028 -0.2317 1.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5701 -154.2277 -151.8944 -0.5609 -0.7516 9.9808

Report data Creative Commons License
This HTML file Creative Commons License