GENERAL INFO

Title: cumyluron_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379865
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: -1304.51322202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 2.8109 -0.9118 3.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4193 -140.9573 -129.8955 -1.5835 5.9916 0.4444

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322202 Eh
Zero-point correction 0.329086 Eh
Thermal correction to Energy 0.348500 Eh
Thermal correction to Enthalpy 0.349444 Eh
Thermal correction to Gibbs Free Energy 0.279755 Eh
Sum of electronic and zero-point Energies -1304.184136 Eh
Sum of electronic and thermal Energies -1304.164722 Eh
Sum of electronic and thermal Enthalpies -1304.163778 Eh
Sum of electronic and thermal Free Energies -1304.233467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 2.8109 -0.9118 3.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4193 -140.9573 -129.8955 -1.5835 5.9916 0.4444

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322202 Eh

Energy Value Units
HF -1304.513222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 2.8109 -0.9118 3.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4193 -140.9573 -129.8955 -1.5835 5.9916 0.4444

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322202 Eh

Energy Value Units
HF -1304.513222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2934 2.8109 -0.9118 3.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4193 -140.9573 -129.8955 -1.5835 5.9916 0.4444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1304.57535408 Eh

Energy Value Units
HF -1304.5753541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3035 2.7527 -0.8738 3.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3067 -140.7494 -129.6872 -1.5757 5.6462 0.3565

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