GENERAL INFO

Title: Fenobucarb_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388411
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: -672.963954559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 -0.7945 -1.9662 2.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3371 -87.7905 -96.1256 -3.0820 -7.8815 -2.1238

JOB |

Energies

Energy Value Units
SCF Done: -672.963954559 Eh
Zero-point correction 0.271938 Eh
Thermal correction to Energy 0.286990 Eh
Thermal correction to Enthalpy 0.287934 Eh
Thermal correction to Gibbs Free Energy 0.228897 Eh
Sum of electronic and zero-point Energies -672.692016 Eh
Sum of electronic and thermal Energies -672.676965 Eh
Sum of electronic and thermal Enthalpies -672.676021 Eh
Sum of electronic and thermal Free Energies -672.735058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 -0.7945 -1.9662 2.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3371 -87.7905 -96.1256 -3.0820 -7.8815 -2.1238

JOB |

Energies

Energy Value Units
SCF Done: -672.963954559 Eh

Energy Value Units
HF -672.9639546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 -0.7945 -1.9662 2.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3371 -87.7905 -96.1256 -3.0820 -7.8815 -2.1238

JOB |

Energies

Energy Value Units
SCF Done: -672.963954559 Eh

Energy Value Units
HF -672.9639546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 -0.7945 -1.9662 2.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3372 -87.7905 -96.1256 -3.0820 -7.8815 -2.1238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -673.010170999 Eh

Energy Value Units
HF -673.010171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3282 -0.7986 -1.9950 2.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7961 -87.8310 -95.7654 -2.8840 -7.8208 -2.0747

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