GENERAL INFO

Title: metazachlor_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369418
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: -1243.07330154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4362 -1.2966 0.6372 2.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0322 -129.5128 -115.0596 2.3667 -7.9209 2.8541

JOB |

Energies

Energy Value Units
SCF Done: -1243.07330154 Eh
Zero-point correction 0.281871 Eh
Thermal correction to Energy 0.299700 Eh
Thermal correction to Enthalpy 0.300644 Eh
Thermal correction to Gibbs Free Energy 0.234702 Eh
Sum of electronic and zero-point Energies -1242.791430 Eh
Sum of electronic and thermal Energies -1242.773602 Eh
Sum of electronic and thermal Enthalpies -1242.772658 Eh
Sum of electronic and thermal Free Energies -1242.838599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4362 -1.2966 0.6372 2.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0322 -129.5128 -115.0596 2.3667 -7.9209 2.8541

JOB |

Energies

Energy Value Units
SCF Done: -1243.07330154 Eh

Energy Value Units
HF -1243.0733015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4362 -1.2966 0.6372 2.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0322 -129.5128 -115.0596 2.3667 -7.9209 2.8541

JOB |

Energies

Energy Value Units
SCF Done: -1243.07330154 Eh

Energy Value Units
HF -1243.0733015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4362 -1.2966 0.6372 2.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0322 -129.5128 -115.0596 2.3667 -7.9209 2.8541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.13161542 Eh

Energy Value Units
HF -1243.1316154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3964 -1.2436 0.6224 2.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0528 -128.9401 -114.9705 2.1679 -7.6782 2.6143

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