GENERAL INFO

Title: phenmedipham_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403099
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: -1030.11015838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.7390 -1.3029 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6932 -118.2016 -130.0594 1.8484 -7.9898 -2.5298

JOB |

Energies

Energy Value Units
SCF Done: -1030.11015838 Eh
Zero-point correction 0.298760 Eh
Thermal correction to Energy 0.319536 Eh
Thermal correction to Enthalpy 0.320480 Eh
Thermal correction to Gibbs Free Energy 0.244398 Eh
Sum of electronic and zero-point Energies -1029.811398 Eh
Sum of electronic and thermal Energies -1029.790622 Eh
Sum of electronic and thermal Enthalpies -1029.789678 Eh
Sum of electronic and thermal Free Energies -1029.865761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.7390 -1.3029 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6932 -118.2016 -130.0594 1.8484 -7.9898 -2.5298

JOB |

Energies

Energy Value Units
SCF Done: -1030.11015838 Eh

Energy Value Units
HF -1030.1101584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.7390 -1.3029 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6932 -118.2016 -130.0594 1.8484 -7.9898 -2.5298

JOB |

Energies

Energy Value Units
SCF Done: -1030.11015838 Eh

Energy Value Units
HF -1030.1101584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.7390 -1.3029 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6932 -118.2016 -130.0594 1.8484 -7.9898 -2.5298

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18480893 Eh

Energy Value Units
HF -1030.1848089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 0.7873 -1.3079 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0522 -118.5426 -129.6876 1.8891 -7.9494 -2.5879

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