GENERAL INFO

Title: lenacil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403131
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18N2O2
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: -766.480602683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0444 0.6082 -0.0159 4.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3346 -113.9665 -101.7331 -5.0501 0.2742 -0.4341

JOB |

Energies

Energy Value Units
SCF Done: -766.480602683 Eh
Zero-point correction 0.301274 Eh
Thermal correction to Energy 0.315929 Eh
Thermal correction to Enthalpy 0.316873 Eh
Thermal correction to Gibbs Free Energy 0.259470 Eh
Sum of electronic and zero-point Energies -766.179329 Eh
Sum of electronic and thermal Energies -766.164674 Eh
Sum of electronic and thermal Enthalpies -766.163730 Eh
Sum of electronic and thermal Free Energies -766.221133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0444 0.6082 -0.0159 4.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3346 -113.9665 -101.7331 -5.0501 0.2742 -0.4341

JOB |

Energies

Energy Value Units
SCF Done: -766.480602683 Eh

Energy Value Units
HF -766.4806027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0444 0.6082 -0.0159 4.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3346 -113.9665 -101.7331 -5.0501 0.2742 -0.4341

JOB |

Energies

Energy Value Units
SCF Done: -766.480602683 Eh

Energy Value Units
HF -766.4806027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0444 0.6082 -0.0159 4.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3346 -113.9665 -101.7331 -5.0501 0.2742 -0.4341

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -766.530447380 Eh

Energy Value Units
HF -766.5304474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9718 0.6029 -0.0127 4.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5125 -113.6555 -101.4560 -4.9564 0.2572 -0.4307

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