GENERAL INFO

Title: diethofencarb_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273698
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NO4
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: -902.098433910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9549 -1.8079 0.1186 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1209 -104.5102 -117.3869 3.2039 -0.2583 -0.3142

JOB |

Energies

Energy Value Units
SCF Done: -902.098433910 Eh
Zero-point correction 0.336838 Eh
Thermal correction to Energy 0.357640 Eh
Thermal correction to Enthalpy 0.358585 Eh
Thermal correction to Gibbs Free Energy 0.285260 Eh
Sum of electronic and zero-point Energies -901.761596 Eh
Sum of electronic and thermal Energies -901.740793 Eh
Sum of electronic and thermal Enthalpies -901.739849 Eh
Sum of electronic and thermal Free Energies -901.813173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9549 -1.8079 0.1186 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1209 -104.5102 -117.3869 3.2039 -0.2583 -0.3142

JOB |

Energies

Energy Value Units
SCF Done: -902.098433910 Eh

Energy Value Units
HF -902.0984339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9549 -1.8079 0.1186 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1209 -104.5102 -117.3869 3.2039 -0.2583 -0.3142

JOB |

Energies

Energy Value Units
SCF Done: -902.098433910 Eh

Energy Value Units
HF -902.0984339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9549 -1.8079 0.1186 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1209 -104.5102 -117.3869 3.2039 -0.2583 -0.3142

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.162442258 Eh

Energy Value Units
HF -902.1624423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 -1.7315 0.1065 1.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0293 -104.7847 -116.9890 2.5523 -0.2838 -0.2972

Report data Creative Commons License
This HTML file Creative Commons License