GENERAL INFO

Title: desmedipham_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403182
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: -1030.11202561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2542 -0.9717 -1.7483 2.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5210 -119.3107 -131.2688 -15.1903 3.3852 -1.6664

JOB |

Energies

Energy Value Units
SCF Done: -1030.11202561 Eh
Zero-point correction 0.299964 Eh
Thermal correction to Energy 0.320150 Eh
Thermal correction to Enthalpy 0.321094 Eh
Thermal correction to Gibbs Free Energy 0.246681 Eh
Sum of electronic and zero-point Energies -1029.812061 Eh
Sum of electronic and thermal Energies -1029.791876 Eh
Sum of electronic and thermal Enthalpies -1029.790932 Eh
Sum of electronic and thermal Free Energies -1029.865344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2542 -0.9717 -1.7483 2.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5210 -119.3107 -131.2688 -15.1903 3.3852 -1.6664

JOB |

Energies

Energy Value Units
SCF Done: -1030.11202561 Eh

Energy Value Units
HF -1030.1120256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2542 -0.9717 -1.7483 2.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5210 -119.3107 -131.2688 -15.1903 3.3852 -1.6664

JOB |

Energies

Energy Value Units
SCF Done: -1030.11202561 Eh

Energy Value Units
HF -1030.1120256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2542 -0.9717 -1.7483 2.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5210 -119.3107 -131.2688 -15.1903 3.3852 -1.6664

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18629752 Eh

Energy Value Units
HF -1030.1862975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2645 -0.9800 -1.7586 2.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4701 -119.2468 -130.7447 -15.3300 3.2231 -1.6291

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