GENERAL INFO

Title: diethofencarb_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397361
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: -902.098837076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0629 0.0356 1.2146 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3364 -106.7990 -117.3627 5.6438 5.3190 -1.1578

JOB |

Energies

Energy Value Units
SCF Done: -902.098837076 Eh
Zero-point correction 0.336693 Eh
Thermal correction to Energy 0.357518 Eh
Thermal correction to Enthalpy 0.358462 Eh
Thermal correction to Gibbs Free Energy 0.284919 Eh
Sum of electronic and zero-point Energies -901.762144 Eh
Sum of electronic and thermal Energies -901.741319 Eh
Sum of electronic and thermal Enthalpies -901.740375 Eh
Sum of electronic and thermal Free Energies -901.813918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0629 0.0356 1.2146 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3364 -106.7990 -117.3627 5.6438 5.3190 -1.1578

JOB |

Energies

Energy Value Units
SCF Done: -902.098837077 Eh

Energy Value Units
HF -902.0988371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0629 0.0356 1.2146 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3364 -106.7990 -117.3627 5.6438 5.3190 -1.1578

JOB |

Energies

Energy Value Units
SCF Done: -902.098837077 Eh

Energy Value Units
HF -902.0988371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0629 0.0356 1.2146 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3364 -106.7990 -117.3627 5.6438 5.3190 -1.1578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.162270047 Eh

Energy Value Units
HF -902.16227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9271 -0.0052 1.1175 2.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0954 -106.9291 -116.9717 5.7319 4.9812 -1.1034

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