GENERAL INFO

Title: desmedipham_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403185
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: -1030.11217993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4599 -0.4011 -1.2270 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5430 -120.0301 -130.5101 6.3335 5.1662 1.8996

JOB |

Energies

Energy Value Units
SCF Done: -1030.11217993 Eh
Zero-point correction 0.300108 Eh
Thermal correction to Energy 0.320142 Eh
Thermal correction to Enthalpy 0.321086 Eh
Thermal correction to Gibbs Free Energy 0.247119 Eh
Sum of electronic and zero-point Energies -1029.812072 Eh
Sum of electronic and thermal Energies -1029.792038 Eh
Sum of electronic and thermal Enthalpies -1029.791093 Eh
Sum of electronic and thermal Free Energies -1029.865061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4599 -0.4011 -1.2270 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5430 -120.0301 -130.5101 6.3335 5.1662 1.8996

JOB |

Energies

Energy Value Units
SCF Done: -1030.11217993 Eh

Energy Value Units
HF -1030.1121799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4599 -0.4011 -1.2270 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5430 -120.0301 -130.5101 6.3335 5.1662 1.8996

JOB |

Energies

Energy Value Units
SCF Done: -1030.11217993 Eh

Energy Value Units
HF -1030.1121799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4599 -0.4011 -1.2270 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5430 -120.0301 -130.5101 6.3335 5.1662 1.8996

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18651509 Eh

Energy Value Units
HF -1030.1865151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4793 -0.3937 -1.2229 2.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0618 -120.3395 -129.9950 6.3650 5.2196 1.8329

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