GENERAL INFO

Title: clomazone_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369811
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14ClNO2
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: -1131.30371337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 2.1036 2.3376 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6616 -97.6806 -112.1524 2.0185 -7.2154 -3.5460

JOB |

Energies

Energy Value Units
SCF Done: -1131.30371337 Eh
Zero-point correction 0.240647 Eh
Thermal correction to Energy 0.255808 Eh
Thermal correction to Enthalpy 0.256752 Eh
Thermal correction to Gibbs Free Energy 0.196906 Eh
Sum of electronic and zero-point Energies -1131.063066 Eh
Sum of electronic and thermal Energies -1131.047905 Eh
Sum of electronic and thermal Enthalpies -1131.046961 Eh
Sum of electronic and thermal Free Energies -1131.106807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 2.1036 2.3376 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6616 -97.6807 -112.1524 2.0185 -7.2154 -3.5460

JOB |

Energies

Energy Value Units
SCF Done: -1131.30371337 Eh

Energy Value Units
HF -1131.3037134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 2.1036 2.3376 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6616 -97.6806 -112.1524 2.0185 -7.2154 -3.5460

JOB |

Energies

Energy Value Units
SCF Done: -1131.30371337 Eh

Energy Value Units
HF -1131.3037134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5607 2.1036 2.3376 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6616 -97.6806 -112.1524 2.0185 -7.2154 -3.5460

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1131.35462548 Eh

Energy Value Units
HF -1131.3546255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4885 2.0706 2.3603 3.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9824 -97.6990 -111.5209 1.9497 -7.1239 -3.4643

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