GENERAL INFO

Title: phenamacril_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273606
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: -724.689442193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 3.8607 1.1301 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1947 -101.0783 -93.5721 2.5523 -0.4061 -5.5592

JOB |

Energies

Energy Value Units
SCF Done: -724.689442193 Eh
Zero-point correction 0.220736 Eh
Thermal correction to Energy 0.235847 Eh
Thermal correction to Enthalpy 0.236792 Eh
Thermal correction to Gibbs Free Energy 0.177373 Eh
Sum of electronic and zero-point Energies -724.468707 Eh
Sum of electronic and thermal Energies -724.453595 Eh
Sum of electronic and thermal Enthalpies -724.452651 Eh
Sum of electronic and thermal Free Energies -724.512070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 3.8608 1.1301 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1947 -101.0783 -93.5721 2.5523 -0.4061 -5.5592

JOB |

Energies

Energy Value Units
SCF Done: -724.689442193 Eh

Energy Value Units
HF -724.6894422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 3.8608 1.1301 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1947 -101.0783 -93.5721 2.5523 -0.4061 -5.5592

JOB |

Energies

Energy Value Units
SCF Done: -724.689442193 Eh

Energy Value Units
HF -724.6894422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 3.8608 1.1301 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1947 -101.0783 -93.5721 2.5523 -0.4061 -5.5592

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -724.740013227 Eh

Energy Value Units
HF -724.7400132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0195 3.8247 1.1060 4.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5295 -100.8911 -93.3315 2.6396 -0.3536 -5.4119

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