GENERAL INFO

Title: lenacil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403132
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: -766.481140581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7533 1.8137 -0.0128 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1767 -112.3550 -101.7139 8.2949 -0.2764 -0.3247

JOB |

Energies

Energy Value Units
SCF Done: -766.481140581 Eh
Zero-point correction 0.301254 Eh
Thermal correction to Energy 0.315909 Eh
Thermal correction to Enthalpy 0.316853 Eh
Thermal correction to Gibbs Free Energy 0.259467 Eh
Sum of electronic and zero-point Energies -766.179886 Eh
Sum of electronic and thermal Energies -766.165232 Eh
Sum of electronic and thermal Enthalpies -766.164287 Eh
Sum of electronic and thermal Free Energies -766.221674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7533 1.8137 -0.0128 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1767 -112.3550 -101.7139 8.2949 -0.2764 -0.3247

JOB |

Energies

Energy Value Units
SCF Done: -766.481140581 Eh

Energy Value Units
HF -766.4811406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7533 1.8137 -0.0128 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1767 -112.3550 -101.7139 8.2949 -0.2764 -0.3247

JOB |

Energies

Energy Value Units
SCF Done: -766.481140581 Eh

Energy Value Units
HF -766.4811406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7533 1.8137 -0.0128 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1767 -112.3550 -101.7139 8.2949 -0.2764 -0.3247

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -766.530960964 Eh

Energy Value Units
HF -766.530961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6805 1.7857 -0.0086 4.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3425 -112.0585 -101.4424 8.1851 -0.2539 -0.3236

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