GENERAL INFO

Title: desmedipham_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403186
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

JOB |

Energies

Energy Value Units
SCF Done: -1030.11205818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6133 -0.2345 -1.0954 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4313 -120.8103 -130.0960 5.7407 5.7846 2.1950

JOB |

Energies

Energy Value Units
SCF Done: -1030.11205818 Eh
Zero-point correction 0.299891 Eh
Thermal correction to Energy 0.320076 Eh
Thermal correction to Enthalpy 0.321020 Eh
Thermal correction to Gibbs Free Energy 0.246579 Eh
Sum of electronic and zero-point Energies -1029.812167 Eh
Sum of electronic and thermal Energies -1029.791982 Eh
Sum of electronic and thermal Enthalpies -1029.791038 Eh
Sum of electronic and thermal Free Energies -1029.865479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6133 -0.2345 -1.0954 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4313 -120.8103 -130.0959 5.7407 5.7846 2.1950

JOB |

Energies

Energy Value Units
SCF Done: -1030.11205818 Eh

Energy Value Units
HF -1030.1120582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6133 -0.2345 -1.0954 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4313 -120.8103 -130.0960 5.7407 5.7846 2.1950

JOB |

Energies

Energy Value Units
SCF Done: -1030.11205818 Eh

Energy Value Units
HF -1030.1120582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6133 -0.2345 -1.0954 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4313 -120.8103 -130.0960 5.7407 5.7846 2.1950

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18639941 Eh

Energy Value Units
HF -1030.1863994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6384 -0.2287 -1.1000 2.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8742 -121.1081 -129.6042 5.7402 5.8254 2.0532

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