GENERAL INFO

Title: desmedipham_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403183
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: -1030.11220350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3160 -0.2063 -1.0225 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5914 -120.7339 -129.7486 5.3059 6.4507 2.5674

JOB |

Energies

Energy Value Units
SCF Done: -1030.11220350 Eh
Zero-point correction 0.300112 Eh
Thermal correction to Energy 0.320146 Eh
Thermal correction to Enthalpy 0.321091 Eh
Thermal correction to Gibbs Free Energy 0.247058 Eh
Sum of electronic and zero-point Energies -1029.812092 Eh
Sum of electronic and thermal Energies -1029.792057 Eh
Sum of electronic and thermal Enthalpies -1029.791113 Eh
Sum of electronic and thermal Free Energies -1029.865146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3160 -0.2063 -1.0225 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5914 -120.7339 -129.7486 5.3059 6.4507 2.5674

JOB |

Energies

Energy Value Units
SCF Done: -1030.11220350 Eh

Energy Value Units
HF -1030.1122035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3160 -0.2063 -1.0225 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5914 -120.7339 -129.7486 5.3059 6.4506 2.5674

JOB |

Energies

Energy Value Units
SCF Done: -1030.11220350 Eh

Energy Value Units
HF -1030.1122035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3160 -0.2063 -1.0225 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5914 -120.7339 -129.7486 5.3059 6.4506 2.5674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18653859 Eh

Energy Value Units
HF -1030.1865386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3388 -0.1966 -1.0373 2.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0652 -120.9962 -129.2983 5.3297 6.4454 2.3720

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