GENERAL INFO

Title: phenmedipham_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403090
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O4
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1030.12998662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 -1.4759 -0.7716 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2220 -114.7456 -125.7427 -0.3822 -13.7985 3.3633

JOB |

Energies

Energy Value Units
SCF Done: -1030.12998662 Eh
Zero-point correction 0.298266 Eh
Thermal correction to Energy 0.318953 Eh
Thermal correction to Enthalpy 0.319897 Eh
Thermal correction to Gibbs Free Energy 0.244006 Eh
Sum of electronic and zero-point Energies -1029.831721 Eh
Sum of electronic and thermal Energies -1029.811034 Eh
Sum of electronic and thermal Enthalpies -1029.810090 Eh
Sum of electronic and thermal Free Energies -1029.885980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 -1.4759 -0.7716 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2220 -114.7456 -125.7427 -0.3822 -13.7985 3.3633

JOB |

Energies

Energy Value Units
SCF Done: -1030.12998662 Eh

Energy Value Units
HF -1030.1299866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 -1.4759 -0.7716 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2220 -114.7456 -125.7427 -0.3822 -13.7985 3.3633

JOB |

Energies

Energy Value Units
SCF Done: -1030.12998662 Eh

Energy Value Units
HF -1030.1299866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 -1.4759 -0.7716 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2220 -114.7456 -125.7427 -0.3822 -13.7985 3.3633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20260538 Eh

Energy Value Units
HF -1030.2026054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5848 -1.5332 -0.8081 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1543 -114.9396 -125.4098 -0.4122 -13.9284 3.6248

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