GENERAL INFO

Title: boscalid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424372
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2N2O
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: -1798.60256548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 0.4905 -1.3984 1.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4187 -154.0030 -144.8196 -13.2028 -9.2498 2.4372

JOB |

Energies

Energy Value Units
SCF Done: -1798.60256548 Eh
Zero-point correction 0.257354 Eh
Thermal correction to Energy 0.276391 Eh
Thermal correction to Enthalpy 0.277335 Eh
Thermal correction to Gibbs Free Energy 0.206302 Eh
Sum of electronic and zero-point Energies -1798.345212 Eh
Sum of electronic and thermal Energies -1798.326175 Eh
Sum of electronic and thermal Enthalpies -1798.325230 Eh
Sum of electronic and thermal Free Energies -1798.396263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 0.4905 -1.3984 1.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4187 -154.0030 -144.8196 -13.2028 -9.2498 2.4372

JOB |

Energies

Energy Value Units
SCF Done: -1798.60256548 Eh

Energy Value Units
HF -1798.6025655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 0.4905 -1.3984 1.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4187 -154.0030 -144.8196 -13.2028 -9.2498 2.4372

JOB |

Energies

Energy Value Units
SCF Done: -1798.60256548 Eh

Energy Value Units
HF -1798.6025655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 0.4905 -1.3984 1.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4187 -154.0030 -144.8196 -13.2028 -9.2498 2.4372

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.67535749 Eh

Energy Value Units
HF -1798.6753575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4366 0.3904 -1.3247 1.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5550 -153.6413 -144.3018 -12.9773 -8.8484 2.2412

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