GENERAL INFO

Title: phenmedipham_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403102
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: -1030.11075445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1028 -0.1142 -0.6673 2.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7137 -121.2457 -129.1598 4.1911 4.3302 1.6017

JOB |

Energies

Energy Value Units
SCF Done: -1030.11075445 Eh
Zero-point correction 0.298838 Eh
Thermal correction to Energy 0.319605 Eh
Thermal correction to Enthalpy 0.320549 Eh
Thermal correction to Gibbs Free Energy 0.244546 Eh
Sum of electronic and zero-point Energies -1029.811916 Eh
Sum of electronic and thermal Energies -1029.791149 Eh
Sum of electronic and thermal Enthalpies -1029.790205 Eh
Sum of electronic and thermal Free Energies -1029.866208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1028 -0.1142 -0.6673 2.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7138 -121.2457 -129.1598 4.1911 4.3302 1.6017

JOB |

Energies

Energy Value Units
SCF Done: -1030.11075445 Eh

Energy Value Units
HF -1030.1107544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1028 -0.1142 -0.6673 2.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7136 -121.2457 -129.1598 4.1912 4.3302 1.6017

JOB |

Energies

Energy Value Units
SCF Done: -1030.11075445 Eh

Energy Value Units
HF -1030.1107544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1028 -0.1142 -0.6673 2.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7136 -121.2457 -129.1598 4.1912 4.3302 1.6017

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18546561 Eh

Energy Value Units
HF -1030.1854656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1121 -0.0920 -0.6763 2.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1585 -121.6367 -128.6833 4.3834 4.3245 1.5255

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