GENERAL INFO

Title: Cyantraniliprole_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348218
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14BrClN6O2
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: -4246.14750130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 1.3632 2.9043 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8110 -173.1388 -168.0704 -24.3267 13.5871 0.9152

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750130 Eh
Zero-point correction 0.308326 Eh
Thermal correction to Energy 0.335025 Eh
Thermal correction to Enthalpy 0.335969 Eh
Thermal correction to Gibbs Free Energy 0.245831 Eh
Sum of electronic and zero-point Energies -4245.839176 Eh
Sum of electronic and thermal Energies -4245.812477 Eh
Sum of electronic and thermal Enthalpies -4245.811532 Eh
Sum of electronic and thermal Free Energies -4245.901671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 1.3632 2.9043 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8110 -173.1388 -168.0704 -24.3267 13.5871 0.9152

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750130 Eh

Energy Value Units
HF -4246.1475013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 1.3632 2.9043 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8110 -173.1388 -168.0704 -24.3267 13.5871 0.9152

JOB |

Energies

Energy Value Units
SCF Done: -4246.14750130 Eh

Energy Value Units
HF -4246.1475013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 1.3632 2.9043 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8110 -173.1388 -168.0704 -24.3267 13.5871 0.9152

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.24149572 Eh

Energy Value Units
HF -4246.2414957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0688 1.2790 2.8922 3.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5495 -173.1843 -167.9233 -24.4332 13.3893 0.8201

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