GENERAL INFO

Title: procymidone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397563
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO2
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: -1627.88765974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4618 -0.2988 -0.5017 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1841 -129.4667 -122.3086 -0.6738 -0.8387 7.7305

JOB |

Energies

Energy Value Units
SCF Done: -1627.88765974 Eh
Zero-point correction 0.213503 Eh
Thermal correction to Energy 0.230054 Eh
Thermal correction to Enthalpy 0.230998 Eh
Thermal correction to Gibbs Free Energy 0.168560 Eh
Sum of electronic and zero-point Energies -1627.674157 Eh
Sum of electronic and thermal Energies -1627.657605 Eh
Sum of electronic and thermal Enthalpies -1627.656661 Eh
Sum of electronic and thermal Free Energies -1627.719100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4618 -0.2988 -0.5017 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1841 -129.4667 -122.3086 -0.6738 -0.8387 7.7305

JOB |

Energies

Energy Value Units
SCF Done: -1627.88765974 Eh

Energy Value Units
HF -1627.8876597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4618 -0.2988 -0.5017 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1841 -129.4667 -122.3086 -0.6738 -0.8387 7.7305

JOB |

Energies

Energy Value Units
SCF Done: -1627.88765974 Eh

Energy Value Units
HF -1627.8876597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4618 -0.2988 -0.5017 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1841 -129.4667 -122.3086 -0.6738 -0.8387 7.7305

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1627.94723203 Eh

Energy Value Units
HF -1627.947232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4179 -0.2951 -0.5031 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3361 -129.0819 -121.7711 -0.6868 -0.8838 7.5428

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