GENERAL INFO

Title: propyzamide_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378765
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: -1514.46368573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4920 2.6663 -1.4632 3.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3209 -109.9831 -110.2057 -5.0717 2.4726 3.7447

JOB |

Energies

Energy Value Units
SCF Done: -1514.46368573 Eh
Zero-point correction 0.201012 Eh
Thermal correction to Energy 0.217080 Eh
Thermal correction to Enthalpy 0.218024 Eh
Thermal correction to Gibbs Free Energy 0.156267 Eh
Sum of electronic and zero-point Energies -1514.262673 Eh
Sum of electronic and thermal Energies -1514.246606 Eh
Sum of electronic and thermal Enthalpies -1514.245662 Eh
Sum of electronic and thermal Free Energies -1514.307419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4920 2.6663 -1.4632 3.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3209 -109.9831 -110.2057 -5.0717 2.4726 3.7447

JOB |

Energies

Energy Value Units
SCF Done: -1514.46368573 Eh

Energy Value Units
HF -1514.4636857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4920 2.6663 -1.4632 3.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3209 -109.9831 -110.2057 -5.0717 2.4726 3.7447

JOB |

Energies

Energy Value Units
SCF Done: -1514.46368573 Eh

Energy Value Units
HF -1514.4636857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4920 2.6663 -1.4632 3.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3209 -109.9831 -110.2057 -5.0717 2.4726 3.7447

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1514.51454235 Eh

Energy Value Units
HF -1514.5145423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4521 2.6250 -1.4090 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3410 -109.6762 -109.8044 -5.0581 2.3884 3.6875

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