GENERAL INFO

Title: desmedipham_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403172
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: -1030.13220820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6786 2.1082 -2.2232 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8121 -113.3664 -127.6463 -0.5488 -13.8432 -1.6943

JOB |

Energies

Energy Value Units
SCF Done: -1030.13220820 Eh
Zero-point correction 0.299320 Eh
Thermal correction to Energy 0.319505 Eh
Thermal correction to Enthalpy 0.320449 Eh
Thermal correction to Gibbs Free Energy 0.245445 Eh
Sum of electronic and zero-point Energies -1029.832888 Eh
Sum of electronic and thermal Energies -1029.812704 Eh
Sum of electronic and thermal Enthalpies -1029.811759 Eh
Sum of electronic and thermal Free Energies -1029.886763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6786 2.1082 -2.2232 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8120 -113.3663 -127.6463 -0.5488 -13.8432 -1.6943

JOB |

Energies

Energy Value Units
SCF Done: -1030.13220820 Eh

Energy Value Units
HF -1030.1322082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6786 2.1082 -2.2232 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8121 -113.3664 -127.6463 -0.5488 -13.8432 -1.6943

JOB |

Energies

Energy Value Units
SCF Done: -1030.13220820 Eh

Energy Value Units
HF -1030.1322082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6786 2.1082 -2.2232 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8121 -113.3664 -127.6463 -0.5488 -13.8432 -1.6943

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20454454 Eh

Energy Value Units
HF -1030.2045445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7485 2.1696 -2.2804 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7655 -113.5901 -127.2139 -0.3944 -13.9000 -1.8563

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