GENERAL INFO

Title: vinclozolin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270708
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
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: -1663.81377054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7380 1.1739 0.9322 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6137 -126.3305 -122.7708 -2.1371 -0.9208 -9.8184

JOB |

Energies

Energy Value Units
SCF Done: -1663.81377054 Eh
Zero-point correction 0.189271 Eh
Thermal correction to Energy 0.205639 Eh
Thermal correction to Enthalpy 0.206583 Eh
Thermal correction to Gibbs Free Energy 0.143658 Eh
Sum of electronic and zero-point Energies -1663.624500 Eh
Sum of electronic and thermal Energies -1663.608132 Eh
Sum of electronic and thermal Enthalpies -1663.607188 Eh
Sum of electronic and thermal Free Energies -1663.670112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7380 1.1739 0.9322 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6137 -126.3305 -122.7708 -2.1371 -0.9208 -9.8184

JOB |

Energies

Energy Value Units
SCF Done: -1663.81377054 Eh

Energy Value Units
HF -1663.8137705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7380 1.1739 0.9322 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6137 -126.3305 -122.7708 -2.1371 -0.9208 -9.8184

JOB |

Energies

Energy Value Units
SCF Done: -1663.81377054 Eh

Energy Value Units
HF -1663.8137705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7380 1.1739 0.9322 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6137 -126.3305 -122.7708 -2.1371 -0.9208 -9.8184

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1663.87807451 Eh

Energy Value Units
HF -1663.8780745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7681 1.0929 0.9049 3.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4468 -125.8412 -122.1612 -1.8494 -0.8985 -9.5348

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