GENERAL INFO

Title: Fenoxycarb_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351593
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO4
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: -1015.22997210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 0.5690 -1.1556 1.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8251 -136.9053 -127.1768 6.4158 4.0748 0.9058

JOB |

Energies

Energy Value Units
SCF Done: -1015.22997210 Eh
Zero-point correction 0.334817 Eh
Thermal correction to Energy 0.354961 Eh
Thermal correction to Enthalpy 0.355905 Eh
Thermal correction to Gibbs Free Energy 0.284082 Eh
Sum of electronic and zero-point Energies -1014.895155 Eh
Sum of electronic and thermal Energies -1014.875011 Eh
Sum of electronic and thermal Enthalpies -1014.874067 Eh
Sum of electronic and thermal Free Energies -1014.945890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 0.5690 -1.1556 1.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8251 -136.9053 -127.1768 6.4158 4.0748 0.9058

JOB |

Energies

Energy Value Units
SCF Done: -1015.22997210 Eh

Energy Value Units
HF -1015.2299721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 0.5690 -1.1556 1.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8251 -136.9053 -127.1768 6.4158 4.0748 0.9058

JOB |

Energies

Energy Value Units
SCF Done: -1015.22997210 Eh

Energy Value Units
HF -1015.2299721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0615 0.5690 -1.1556 1.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8251 -136.9053 -127.1768 6.4158 4.0748 0.9058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.30259221 Eh

Energy Value Units
HF -1015.3025922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 0.3887 -1.1544 1.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9428 -136.2454 -126.9087 6.3421 4.1729 0.6681

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