GENERAL INFO

Title: pyrazoxyfen_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377569
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H16Cl2N2O3
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: -2027.70608994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3301 -1.8685 0.7680 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0376 -159.6665 -173.4560 2.5478 1.2078 4.1527

JOB |

Energies

Energy Value Units
SCF Done: -2027.70608994 Eh
Zero-point correction 0.320883 Eh
Thermal correction to Energy 0.345531 Eh
Thermal correction to Enthalpy 0.346475 Eh
Thermal correction to Gibbs Free Energy 0.263153 Eh
Sum of electronic and zero-point Energies -2027.385207 Eh
Sum of electronic and thermal Energies -2027.360559 Eh
Sum of electronic and thermal Enthalpies -2027.359615 Eh
Sum of electronic and thermal Free Energies -2027.442936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3301 -1.8685 0.7680 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0376 -159.6665 -173.4560 2.5478 1.2078 4.1527

JOB |

Energies

Energy Value Units
SCF Done: -2027.70608994 Eh

Energy Value Units
HF -2027.7060899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3301 -1.8685 0.7680 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0376 -159.6666 -173.4560 2.5478 1.2078 4.1527

JOB |

Energies

Energy Value Units
SCF Done: -2027.70608994 Eh

Energy Value Units
HF -2027.7060899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3301 -1.8685 0.7680 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0376 -159.6666 -173.4560 2.5478 1.2078 4.1527

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2027.79382568 Eh

Energy Value Units
HF -2027.7938257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3611 -1.7723 0.7746 1.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8340 -159.3130 -172.9208 2.3417 1.0078 4.0608

Report data Creative Commons License
This HTML file Creative Commons License