GENERAL INFO

Title: diethofencarb_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397359
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: -902.098222514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0117 -0.2182 1.3019 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3035 -106.5913 -118.3368 4.5392 6.2373 0.3300

JOB |

Energies

Energy Value Units
SCF Done: -902.098222514 Eh
Zero-point correction 0.336846 Eh
Thermal correction to Energy 0.357569 Eh
Thermal correction to Enthalpy 0.358513 Eh
Thermal correction to Gibbs Free Energy 0.285166 Eh
Sum of electronic and zero-point Energies -901.761377 Eh
Sum of electronic and thermal Energies -901.740654 Eh
Sum of electronic and thermal Enthalpies -901.739710 Eh
Sum of electronic and thermal Free Energies -901.813057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0117 -0.2182 1.3019 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3035 -106.5913 -118.3368 4.5392 6.2373 0.3300

JOB |

Energies

Energy Value Units
SCF Done: -902.098222514 Eh

Energy Value Units
HF -902.0982225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0117 -0.2182 1.3019 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3035 -106.5913 -118.3368 4.5392 6.2373 0.3300

JOB |

Energies

Energy Value Units
SCF Done: -902.098222514 Eh

Energy Value Units
HF -902.0982225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0117 -0.2182 1.3019 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3035 -106.5913 -118.3368 4.5392 6.2373 0.3300

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -902.161639983 Eh

Energy Value Units
HF -902.16164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8809 -0.2443 1.2026 2.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1160 -106.7162 -117.8729 4.7117 5.7611 0.3081

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