GENERAL INFO

Title: cumyluron_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379868
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: -1304.51322163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 2.7985 -0.9062 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3945 -140.9231 -129.8952 1.6567 -6.0157 0.4337

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322163 Eh
Zero-point correction 0.329100 Eh
Thermal correction to Energy 0.348502 Eh
Thermal correction to Enthalpy 0.349446 Eh
Thermal correction to Gibbs Free Energy 0.279822 Eh
Sum of electronic and zero-point Energies -1304.184122 Eh
Sum of electronic and thermal Energies -1304.164720 Eh
Sum of electronic and thermal Enthalpies -1304.163775 Eh
Sum of electronic and thermal Free Energies -1304.233400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 2.7985 -0.9062 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3945 -140.9231 -129.8952 1.6567 -6.0157 0.4337

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322163 Eh

Energy Value Units
HF -1304.5132216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 2.7985 -0.9062 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3945 -140.9231 -129.8952 1.6567 -6.0157 0.4337

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322163 Eh

Energy Value Units
HF -1304.5132216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 2.7985 -0.9062 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3945 -140.9231 -129.8952 1.6567 -6.0157 0.4337

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1304.57534774 Eh

Energy Value Units
HF -1304.5753477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3110 2.7409 -0.8688 3.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2842 -140.7182 -129.6863 1.6477 -5.6682 0.3485

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