GENERAL INFO

Title: Cyclaniliprole_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348203
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H17Br2Cl2N5O2
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: -7303.78441828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 -3.9767 1.1475 4.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0468 -200.7506 -230.3887 -7.6111 -1.9483 -16.1425

JOB |

Energies

Energy Value Units
SCF Done: -7303.78441828 Eh
Zero-point correction 0.352990 Eh
Thermal correction to Energy 0.383021 Eh
Thermal correction to Enthalpy 0.383965 Eh
Thermal correction to Gibbs Free Energy 0.287048 Eh
Sum of electronic and zero-point Energies -7303.431428 Eh
Sum of electronic and thermal Energies -7303.401397 Eh
Sum of electronic and thermal Enthalpies -7303.400453 Eh
Sum of electronic and thermal Free Energies -7303.497371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 -3.9767 1.1475 4.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0468 -200.7506 -230.3887 -7.6111 -1.9483 -16.1425

JOB |

Energies

Energy Value Units
SCF Done: -7303.78441828 Eh

Energy Value Units
HF -7303.7844183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 -3.9767 1.1475 4.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0468 -200.7506 -230.3887 -7.6111 -1.9483 -16.1425

JOB |

Energies

Energy Value Units
SCF Done: -7303.78441828 Eh

Energy Value Units
HF -7303.7844183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 -3.9767 1.1475 4.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0468 -200.7506 -230.3887 -7.6111 -1.9483 -16.1425

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -7303.88854438 Eh

Energy Value Units
HF -7303.8885444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2758 -3.9165 1.1414 4.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4141 -200.9203 -229.4414 -7.1633 -2.1279 -15.8809

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