GENERAL INFO

Title: Fenoxycarb_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351592
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: -1015.22943140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 0.8593 -1.3966 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2129 -135.7010 -127.6590 -5.5406 -4.9387 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -1015.22943140 Eh
Zero-point correction 0.334743 Eh
Thermal correction to Energy 0.354989 Eh
Thermal correction to Enthalpy 0.355934 Eh
Thermal correction to Gibbs Free Energy 0.283088 Eh
Sum of electronic and zero-point Energies -1014.894689 Eh
Sum of electronic and thermal Energies -1014.874442 Eh
Sum of electronic and thermal Enthalpies -1014.873498 Eh
Sum of electronic and thermal Free Energies -1014.946343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 0.8593 -1.3966 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2129 -135.7010 -127.6590 -5.5406 -4.9387 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -1015.22943140 Eh

Energy Value Units
HF -1015.2294314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 0.8593 -1.3966 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2129 -135.7010 -127.6590 -5.5406 -4.9387 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -1015.22943140 Eh

Energy Value Units
HF -1015.2294314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 0.8593 -1.3966 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2129 -135.7010 -127.6590 -5.5406 -4.9387 0.7542

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.30196248 Eh

Energy Value Units
HF -1015.3019625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2747 0.6881 -1.3895 1.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3890 -135.0190 -127.3932 -5.4526 -5.0431 0.5323

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