GENERAL INFO

Title: phenamacril_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397267
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -724.709892061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1986 5.8997 1.3074 6.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1647 -101.4765 -92.8564 4.1768 -0.7334 -7.2104

JOB |

Energies

Energy Value Units
SCF Done: -724.709892061 Eh
Zero-point correction 0.220281 Eh
Thermal correction to Energy 0.235398 Eh
Thermal correction to Enthalpy 0.236342 Eh
Thermal correction to Gibbs Free Energy 0.176894 Eh
Sum of electronic and zero-point Energies -724.489611 Eh
Sum of electronic and thermal Energies -724.474494 Eh
Sum of electronic and thermal Enthalpies -724.473550 Eh
Sum of electronic and thermal Free Energies -724.532998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1986 5.8997 1.3074 6.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1647 -101.4765 -92.8564 4.1768 -0.7334 -7.2104

JOB |

Energies

Energy Value Units
SCF Done: -724.709892061 Eh

Energy Value Units
HF -724.7098921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1986 5.8997 1.3074 6.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1647 -101.4765 -92.8564 4.1768 -0.7334 -7.2104

JOB |

Energies

Energy Value Units
SCF Done: -724.709892061 Eh

Energy Value Units
HF -724.7098921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1986 5.8997 1.3074 6.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1647 -101.4765 -92.8564 4.1768 -0.7334 -7.2104

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -724.759489460 Eh

Energy Value Units
HF -724.7594895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1451 5.8665 1.2977 6.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4287 -101.3005 -92.6063 4.2994 -0.6824 -7.0833

Report data Creative Commons License
This HTML file Creative Commons License