GENERAL INFO

Title: chlorpropham_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370175
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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: -1053.94335530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4356 -1.0492 0.1124 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9692 -88.7390 -92.9836 8.2101 -0.5517 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -1053.94335530 Eh
Zero-point correction 0.206523 Eh
Thermal correction to Energy 0.220372 Eh
Thermal correction to Enthalpy 0.221316 Eh
Thermal correction to Gibbs Free Energy 0.164184 Eh
Sum of electronic and zero-point Energies -1053.736832 Eh
Sum of electronic and thermal Energies -1053.722983 Eh
Sum of electronic and thermal Enthalpies -1053.722039 Eh
Sum of electronic and thermal Free Energies -1053.779172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4356 -1.0492 0.1124 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9692 -88.7390 -92.9836 8.2101 -0.5517 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -1053.94335530 Eh

Energy Value Units
HF -1053.9433553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4356 -1.0492 0.1124 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9692 -88.7390 -92.9836 8.2101 -0.5517 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -1053.94335530 Eh

Energy Value Units
HF -1053.9433553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4356 -1.0492 0.1124 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9692 -88.7390 -92.9836 8.2101 -0.5517 0.1076

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.99021174 Eh

Energy Value Units
HF -1053.9902117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4235 -1.0838 0.1042 2.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1262 -88.6417 -92.5749 8.1833 -0.5237 0.1240

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