GENERAL INFO

Title: phenmedipham_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403100
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: -1030.11035243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 -0.5880 -0.4760 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4937 -116.4025 -128.6831 -2.6359 -7.1106 2.5633

JOB |

Energies

Energy Value Units
SCF Done: -1030.11035243 Eh
Zero-point correction 0.298755 Eh
Thermal correction to Energy 0.319541 Eh
Thermal correction to Enthalpy 0.320485 Eh
Thermal correction to Gibbs Free Energy 0.244251 Eh
Sum of electronic and zero-point Energies -1029.811597 Eh
Sum of electronic and thermal Energies -1029.790812 Eh
Sum of electronic and thermal Enthalpies -1029.789867 Eh
Sum of electronic and thermal Free Energies -1029.866102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 -0.5880 -0.4760 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4938 -116.4024 -128.6831 -2.6359 -7.1106 2.5633

JOB |

Energies

Energy Value Units
SCF Done: -1030.11035243 Eh

Energy Value Units
HF -1030.1103524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 -0.5880 -0.4760 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4937 -116.4024 -128.6831 -2.6359 -7.1106 2.5633

JOB |

Energies

Energy Value Units
SCF Done: -1030.11035243 Eh

Energy Value Units
HF -1030.1103524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 -0.5880 -0.4760 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4937 -116.4024 -128.6831 -2.6359 -7.1106 2.5633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.18503013 Eh

Energy Value Units
HF -1030.1850301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8560 -0.6347 -0.4776 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7533 -116.7356 -128.3468 -2.6622 -7.0358 2.6949

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