GENERAL INFO

Title: Fenobucarb_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388413
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17NO2
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: -672.962898477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5093 -0.0707 1.9203 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1760 -87.8221 -96.0755 1.9572 -6.9505 -0.9375

JOB |

Energies

Energy Value Units
SCF Done: -672.962898477 Eh
Zero-point correction 0.271991 Eh
Thermal correction to Energy 0.287954 Eh
Thermal correction to Enthalpy 0.288898 Eh
Thermal correction to Gibbs Free Energy 0.227241 Eh
Sum of electronic and zero-point Energies -672.690907 Eh
Sum of electronic and thermal Energies -672.674944 Eh
Sum of electronic and thermal Enthalpies -672.674000 Eh
Sum of electronic and thermal Free Energies -672.735658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5093 -0.0707 1.9203 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1760 -87.8221 -96.0755 1.9572 -6.9504 -0.9375

JOB |

Energies

Energy Value Units
SCF Done: -672.962898477 Eh

Energy Value Units
HF -672.9628985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5093 -0.0707 1.9203 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1760 -87.8221 -96.0755 1.9572 -6.9505 -0.9375

JOB |

Energies

Energy Value Units
SCF Done: -672.962898477 Eh

Energy Value Units
HF -672.9628985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5093 -0.0707 1.9203 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1760 -87.8221 -96.0755 1.9572 -6.9505 -0.9375

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -673.009121255 Eh

Energy Value Units
HF -673.0091213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5055 -0.0879 1.9539 2.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6779 -87.8188 -95.6791 2.0822 -6.8693 -1.0295

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