GENERAL INFO

Title: diethofencarb_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273695
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: -902.096871032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 2.2062 0.1505 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9401 -104.1899 -117.4269 -7.6703 -0.2131 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -902.096871032 Eh
Zero-point correction 0.336794 Eh
Thermal correction to Energy 0.357614 Eh
Thermal correction to Enthalpy 0.358558 Eh
Thermal correction to Gibbs Free Energy 0.285106 Eh
Sum of electronic and zero-point Energies -901.760077 Eh
Sum of electronic and thermal Energies -901.739257 Eh
Sum of electronic and thermal Enthalpies -901.738313 Eh
Sum of electronic and thermal Free Energies -901.811765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 2.2062 0.1505 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9401 -104.1899 -117.4269 -7.6703 -0.2131 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -902.096871032 Eh

Energy Value Units
HF -902.096871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 2.2062 0.1505 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9401 -104.1899 -117.4269 -7.6703 -0.2131 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -902.096871032 Eh

Energy Value Units
HF -902.096871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 2.2062 0.1505 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9401 -104.1899 -117.4269 -7.6703 -0.2131 -0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.160886132 Eh

Energy Value Units
HF -902.1608861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 2.2513 0.1426 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6615 -104.5650 -117.0224 -7.5216 -0.1561 -0.0065

Report data Creative Commons License
This HTML file Creative Commons License