GENERAL INFO

Title: metazachlor_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369421
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O
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: -1243.07434385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 1.8145 -0.9900 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6319 -126.5278 -112.6797 5.9043 6.1269 -2.1541

JOB |

Energies

Energy Value Units
SCF Done: -1243.07434385 Eh
Zero-point correction 0.281864 Eh
Thermal correction to Energy 0.299727 Eh
Thermal correction to Enthalpy 0.300671 Eh
Thermal correction to Gibbs Free Energy 0.234689 Eh
Sum of electronic and zero-point Energies -1242.792480 Eh
Sum of electronic and thermal Energies -1242.774617 Eh
Sum of electronic and thermal Enthalpies -1242.773672 Eh
Sum of electronic and thermal Free Energies -1242.839655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 1.8145 -0.9900 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6319 -126.5278 -112.6797 5.9043 6.1269 -2.1541

JOB |

Energies

Energy Value Units
SCF Done: -1243.07434385 Eh

Energy Value Units
HF -1243.0743439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 1.8145 -0.9900 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6319 -126.5278 -112.6797 5.9043 6.1269 -2.1541

JOB |

Energies

Energy Value Units
SCF Done: -1243.07434385 Eh

Energy Value Units
HF -1243.0743439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 1.8145 -0.9900 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6319 -126.5278 -112.6797 5.9043 6.1269 -2.1541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.13263351 Eh

Energy Value Units
HF -1243.1326335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4382 1.7521 -0.9587 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3006 -126.1917 -112.6126 5.5785 5.8321 -2.0389

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