GENERAL INFO

Title: cumyluron_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379866
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19ClN2O
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: -1304.51322194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 2.8141 -0.9111 3.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4153 -140.9663 -129.8983 -1.5699 5.9894 0.4399

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322194 Eh
Zero-point correction 0.329080 Eh
Thermal correction to Energy 0.348496 Eh
Thermal correction to Enthalpy 0.349440 Eh
Thermal correction to Gibbs Free Energy 0.279744 Eh
Sum of electronic and zero-point Energies -1304.184142 Eh
Sum of electronic and thermal Energies -1304.164726 Eh
Sum of electronic and thermal Enthalpies -1304.163782 Eh
Sum of electronic and thermal Free Energies -1304.233478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 2.8141 -0.9111 3.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4153 -140.9663 -129.8983 -1.5699 5.9894 0.4399

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322194 Eh

Energy Value Units
HF -1304.5132219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 2.8141 -0.9111 3.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4153 -140.9663 -129.8983 -1.5699 5.9894 0.4399

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322194 Eh

Energy Value Units
HF -1304.5132219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 2.8141 -0.9111 3.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4153 -140.9663 -129.8983 -1.5699 5.9894 0.4399

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1304.57535416 Eh

Energy Value Units
HF -1304.5753542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3004 2.7557 -0.8730 3.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3026 -140.7581 -129.6901 -1.5623 5.6442 0.3517

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