GENERAL INFO

Title: propyzamide_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378766
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2NO
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: -1514.46588755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7783 2.1376 -1.1728 3.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8575 -111.9640 -110.4835 3.7063 -1.9899 0.6238

JOB |

Energies

Energy Value Units
SCF Done: -1514.46588755 Eh
Zero-point correction 0.201070 Eh
Thermal correction to Energy 0.217151 Eh
Thermal correction to Enthalpy 0.218095 Eh
Thermal correction to Gibbs Free Energy 0.156354 Eh
Sum of electronic and zero-point Energies -1514.264818 Eh
Sum of electronic and thermal Energies -1514.248736 Eh
Sum of electronic and thermal Enthalpies -1514.247792 Eh
Sum of electronic and thermal Free Energies -1514.309534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7783 2.1376 -1.1728 3.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8575 -111.9640 -110.4835 3.7063 -1.9899 0.6238

JOB |

Energies

Energy Value Units
SCF Done: -1514.46588755 Eh

Energy Value Units
HF -1514.4658876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7783 2.1376 -1.1728 3.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8575 -111.9640 -110.4835 3.7063 -1.9899 0.6238

JOB |

Energies

Energy Value Units
SCF Done: -1514.46588755 Eh

Energy Value Units
HF -1514.4658876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7783 2.1376 -1.1728 3.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8575 -111.9640 -110.4835 3.7063 -1.9899 0.6238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1514.51673496 Eh

Energy Value Units
HF -1514.516735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7415 2.0780 -1.1321 2.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7931 -111.7242 -110.0171 3.6238 -1.9600 0.6351

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