GENERAL INFO

Title: phenamacril_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397270
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12N2O2
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: -724.689442558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0880 3.8633 1.1259 4.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1849 -101.0688 -93.5794 -2.5544 0.4103 -5.5729

JOB |

Energies

Energy Value Units
SCF Done: -724.689442558 Eh
Zero-point correction 0.220733 Eh
Thermal correction to Energy 0.235845 Eh
Thermal correction to Enthalpy 0.236789 Eh
Thermal correction to Gibbs Free Energy 0.177375 Eh
Sum of electronic and zero-point Energies -724.468709 Eh
Sum of electronic and thermal Energies -724.453598 Eh
Sum of electronic and thermal Enthalpies -724.452654 Eh
Sum of electronic and thermal Free Energies -724.512068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0880 3.8633 1.1259 4.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1849 -101.0688 -93.5794 -2.5543 0.4103 -5.5729

JOB |

Energies

Energy Value Units
SCF Done: -724.689442558 Eh

Energy Value Units
HF -724.6894426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0880 3.8633 1.1259 4.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1849 -101.0688 -93.5794 -2.5544 0.4103 -5.5729

JOB |

Energies

Energy Value Units
SCF Done: -724.689442558 Eh

Energy Value Units
HF -724.6894426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0880 3.8633 1.1259 4.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1849 -101.0688 -93.5794 -2.5544 0.4103 -5.5729

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -724.740015473 Eh

Energy Value Units
HF -724.7400155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0187 3.8271 1.1023 4.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5196 -100.8822 -93.3384 -2.6415 0.3581 -5.4249

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