GENERAL INFO

Title: prochloraz_CONF266_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432004
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16Cl3N3O2
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: -2276.88479449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 4.0717 -1.8807 4.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3563 -158.3542 -159.5347 -17.7277 7.4132 4.1289

JOB |

Energies

Energy Value Units
SCF Done: -2276.88479449 Eh
Zero-point correction 0.296360 Eh
Thermal correction to Energy 0.318745 Eh
Thermal correction to Enthalpy 0.319689 Eh
Thermal correction to Gibbs Free Energy 0.240545 Eh
Sum of electronic and zero-point Energies -2276.588434 Eh
Sum of electronic and thermal Energies -2276.566049 Eh
Sum of electronic and thermal Enthalpies -2276.565105 Eh
Sum of electronic and thermal Free Energies -2276.644249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 4.0717 -1.8807 4.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3563 -158.3542 -159.5347 -17.7277 7.4132 4.1289

JOB |

Energies

Energy Value Units
SCF Done: -2276.88479449 Eh

Energy Value Units
HF -2276.8847945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 4.0717 -1.8807 4.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3563 -158.3542 -159.5347 -17.7277 7.4132 4.1289

JOB |

Energies

Energy Value Units
SCF Done: -2276.88479449 Eh

Energy Value Units
HF -2276.8847945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 4.0717 -1.8807 4.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3563 -158.3542 -159.5347 -17.7277 7.4132 4.1289

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2276.96375753 Eh

Energy Value Units
HF -2276.9637575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7625 4.0044 -1.9002 4.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6998 -157.8960 -158.9542 -17.4006 7.1784 3.7943

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