GENERAL INFO

Title: Imiprothrin_RR_CONF290_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452734
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H22N2O4
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: -1071.74960825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0853 1.3404 2.8100 3.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5197 -146.0767 -136.2462 -5.2295 2.8703 1.9320

JOB |

Energies

Energy Value Units
SCF Done: -1071.74960825 Eh
Zero-point correction 0.367281 Eh
Thermal correction to Energy 0.392097 Eh
Thermal correction to Enthalpy 0.393041 Eh
Thermal correction to Gibbs Free Energy 0.307946 Eh
Sum of electronic and zero-point Energies -1071.382327 Eh
Sum of electronic and thermal Energies -1071.357511 Eh
Sum of electronic and thermal Enthalpies -1071.356567 Eh
Sum of electronic and thermal Free Energies -1071.441662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0853 1.3404 2.8100 3.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5197 -146.0767 -136.2462 -5.2296 2.8703 1.9320

JOB |

Energies

Energy Value Units
SCF Done: -1071.74960825 Eh

Energy Value Units
HF -1071.7496082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0853 1.3404 2.8100 3.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5196 -146.0767 -136.2462 -5.2295 2.8703 1.9320

JOB |

Energies

Energy Value Units
SCF Done: -1071.74960825 Eh

Energy Value Units
HF -1071.7496082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0853 1.3404 2.8100 3.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5196 -146.0767 -136.2462 -5.2295 2.8703 1.9320

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.82283216 Eh

Energy Value Units
HF -1071.8228322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0559 1.2965 2.7972 3.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5401 -145.8681 -136.0670 -5.0138 2.7451 1.8512

Report data Creative Commons License
This HTML file Creative Commons License