GENERAL INFO

Title: Fenobucarb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388414
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: -672.963484471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1036 -1.4419 -1.8636 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9597 -88.0852 -95.3641 3.9679 7.7463 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -672.963484471 Eh
Zero-point correction 0.271864 Eh
Thermal correction to Energy 0.286938 Eh
Thermal correction to Enthalpy 0.287882 Eh
Thermal correction to Gibbs Free Energy 0.228554 Eh
Sum of electronic and zero-point Energies -672.691620 Eh
Sum of electronic and thermal Energies -672.676546 Eh
Sum of electronic and thermal Enthalpies -672.675602 Eh
Sum of electronic and thermal Free Energies -672.734931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1036 -1.4419 -1.8636 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9597 -88.0852 -95.3641 3.9679 7.7463 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -672.963484471 Eh

Energy Value Units
HF -672.9634845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1036 -1.4419 -1.8636 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9597 -88.0852 -95.3641 3.9679 7.7463 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -672.963484471 Eh

Energy Value Units
HF -672.9634845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1036 -1.4419 -1.8636 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9597 -88.0852 -95.3641 3.9679 7.7463 0.0420

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -673.009688446 Eh

Energy Value Units
HF -673.0096884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1012 -1.4563 -1.8928 2.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3758 -88.1522 -94.9738 3.8151 7.6674 -0.0091

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