GENERAL INFO

Title: cumyluron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379869
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: -1304.51322198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 2.8128 -0.9124 3.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4185 -140.9660 -129.8951 -1.5739 5.9920 0.4491

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322198 Eh
Zero-point correction 0.329084 Eh
Thermal correction to Energy 0.348497 Eh
Thermal correction to Enthalpy 0.349442 Eh
Thermal correction to Gibbs Free Energy 0.279754 Eh
Sum of electronic and zero-point Energies -1304.184138 Eh
Sum of electronic and thermal Energies -1304.164725 Eh
Sum of electronic and thermal Enthalpies -1304.163780 Eh
Sum of electronic and thermal Free Energies -1304.233468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 2.8128 -0.9124 3.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4185 -140.9660 -129.8951 -1.5739 5.9920 0.4491

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322198 Eh

Energy Value Units
HF -1304.513222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 2.8128 -0.9124 3.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4185 -140.9660 -129.8951 -1.5739 5.9920 0.4491

JOB |

Energies

Energy Value Units
SCF Done: -1304.51322198 Eh

Energy Value Units
HF -1304.513222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 2.8128 -0.9124 3.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4185 -140.9660 -129.8951 -1.5739 5.9920 0.4491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1304.57535346 Eh

Energy Value Units
HF -1304.5753535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3013 2.7546 -0.8744 3.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3058 -140.7579 -129.6870 -1.5660 5.6467 0.3608

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