GENERAL INFO

Title: phenmedipham_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403101
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: -1030.11060090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8658 -0.8616 -1.2453 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6654 -121.3891 -130.9303 5.8492 4.9868 0.3675

JOB |

Energies

Energy Value Units
SCF Done: -1030.11060090 Eh
Zero-point correction 0.298850 Eh
Thermal correction to Energy 0.319604 Eh
Thermal correction to Enthalpy 0.320548 Eh
Thermal correction to Gibbs Free Energy 0.244732 Eh
Sum of electronic and zero-point Energies -1029.811751 Eh
Sum of electronic and thermal Energies -1029.790997 Eh
Sum of electronic and thermal Enthalpies -1029.790053 Eh
Sum of electronic and thermal Free Energies -1029.865869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8658 -0.8616 -1.2453 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6654 -121.3891 -130.9303 5.8492 4.9868 0.3675

JOB |

Energies

Energy Value Units
SCF Done: -1030.11060090 Eh

Energy Value Units
HF -1030.1106009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8658 -0.8616 -1.2453 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6654 -121.3891 -130.9303 5.8492 4.9868 0.3675

JOB |

Energies

Energy Value Units
SCF Done: -1030.11060090 Eh

Energy Value Units
HF -1030.1106009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8658 -0.8616 -1.2453 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6654 -121.3891 -130.9303 5.8492 4.9868 0.3675

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18528927 Eh

Energy Value Units
HF -1030.1852893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8846 -0.8339 -1.2520 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1515 -121.8260 -130.4212 5.9933 5.0059 0.3073

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