GENERAL INFO

Title: dimethomorph_Z_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399629
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22ClNO4
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: -1629.68595756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1113 2.3361 1.8191 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1188 -171.3789 -165.1851 -3.8785 11.4874 -13.0518

JOB |

Energies

Energy Value Units
SCF Done: -1629.68595756 Eh
Zero-point correction 0.394865 Eh
Thermal correction to Energy 0.419682 Eh
Thermal correction to Enthalpy 0.420626 Eh
Thermal correction to Gibbs Free Energy 0.338531 Eh
Sum of electronic and zero-point Energies -1629.291093 Eh
Sum of electronic and thermal Energies -1629.266276 Eh
Sum of electronic and thermal Enthalpies -1629.265332 Eh
Sum of electronic and thermal Free Energies -1629.347426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1113 2.3361 1.8191 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1188 -171.3789 -165.1851 -3.8785 11.4874 -13.0518

JOB |

Energies

Energy Value Units
SCF Done: -1629.68595756 Eh

Energy Value Units
HF -1629.6859576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1113 2.3361 1.8191 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1188 -171.3789 -165.1851 -3.8785 11.4874 -13.0518

JOB |

Energies

Energy Value Units
SCF Done: -1629.68595756 Eh

Energy Value Units
HF -1629.6859576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1113 2.3361 1.8191 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1188 -171.3789 -165.1851 -3.8785 11.4874 -13.0518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.77399331 Eh

Energy Value Units
HF -1629.7739933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1859 2.4265 1.8602 3.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7561 -170.4158 -164.9573 -4.1908 10.4967 -12.7379

Report data Creative Commons License
This HTML file Creative Commons License