GENERAL INFO

Title: vinclozolin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397536
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: -1663.81564961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5924 1.0272 0.8211 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1722 -127.4974 -120.2275 -3.7203 -1.7152 -8.7265

JOB |

Energies

Energy Value Units
SCF Done: -1663.81564961 Eh
Zero-point correction 0.189414 Eh
Thermal correction to Energy 0.205723 Eh
Thermal correction to Enthalpy 0.206667 Eh
Thermal correction to Gibbs Free Energy 0.144027 Eh
Sum of electronic and zero-point Energies -1663.626236 Eh
Sum of electronic and thermal Energies -1663.609927 Eh
Sum of electronic and thermal Enthalpies -1663.608983 Eh
Sum of electronic and thermal Free Energies -1663.671623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5924 1.0272 0.8211 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1722 -127.4974 -120.2275 -3.7203 -1.7152 -8.7265

JOB |

Energies

Energy Value Units
SCF Done: -1663.81564961 Eh

Energy Value Units
HF -1663.8156496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5924 1.0272 0.8211 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1722 -127.4974 -120.2275 -3.7203 -1.7152 -8.7265

JOB |

Energies

Energy Value Units
SCF Done: -1663.81564961 Eh

Energy Value Units
HF -1663.8156496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5924 1.0272 0.8211 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1722 -127.4974 -120.2275 -3.7203 -1.7152 -8.7265

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1663.87987748 Eh

Energy Value Units
HF -1663.8798775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 0.9630 0.8064 2.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9153 -127.0144 -119.7188 -3.4373 -1.6899 -8.4978

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