GENERAL INFO

Title: phenmedipham_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403098
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: -1030.11060104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8464 -0.8115 -1.3023 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4363 -121.5753 -130.8622 -5.5819 -5.3186 0.4252

JOB |

Energies

Energy Value Units
SCF Done: -1030.11060104 Eh
Zero-point correction 0.298858 Eh
Thermal correction to Energy 0.319608 Eh
Thermal correction to Enthalpy 0.320552 Eh
Thermal correction to Gibbs Free Energy 0.244809 Eh
Sum of electronic and zero-point Energies -1029.811743 Eh
Sum of electronic and thermal Energies -1029.790993 Eh
Sum of electronic and thermal Enthalpies -1029.790049 Eh
Sum of electronic and thermal Free Energies -1029.865792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8464 -0.8115 -1.3023 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4363 -121.5753 -130.8622 -5.5820 -5.3186 0.4252

JOB |

Energies

Energy Value Units
SCF Done: -1030.11060104 Eh

Energy Value Units
HF -1030.110601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8464 -0.8115 -1.3023 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4363 -121.5753 -130.8622 -5.5820 -5.3186 0.4252

JOB |

Energies

Energy Value Units
SCF Done: -1030.11060104 Eh

Energy Value Units
HF -1030.110601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8464 -0.8115 -1.3023 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4363 -121.5753 -130.8622 -5.5820 -5.3186 0.4252

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18528807 Eh

Energy Value Units
HF -1030.1852881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8653 -0.7855 -1.3069 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9296 -121.9976 -130.3624 -5.7359 -5.3218 0.3624

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