GENERAL INFO

Title: Isoprocarb_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388307
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
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: -633.634795110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2922 1.4817 -1.7091 2.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5375 -82.7555 -88.8948 -2.7343 6.2235 3.4598

JOB |

Energies

Energy Value Units
SCF Done: -633.634795111 Eh
Zero-point correction 0.243458 Eh
Thermal correction to Energy 0.258057 Eh
Thermal correction to Enthalpy 0.259001 Eh
Thermal correction to Gibbs Free Energy 0.200766 Eh
Sum of electronic and zero-point Energies -633.391338 Eh
Sum of electronic and thermal Energies -633.376738 Eh
Sum of electronic and thermal Enthalpies -633.375794 Eh
Sum of electronic and thermal Free Energies -633.434029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2922 1.4817 -1.7091 2.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5375 -82.7555 -88.8948 -2.7343 6.2235 3.4598

JOB |

Energies

Energy Value Units
SCF Done: -633.634795110 Eh

Energy Value Units
HF -633.6347951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2922 1.4817 -1.7091 2.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5375 -82.7555 -88.8948 -2.7343 6.2235 3.4598

JOB |

Energies

Energy Value Units
SCF Done: -633.634795110 Eh

Energy Value Units
HF -633.6347951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2922 1.4817 -1.7091 2.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5375 -82.7555 -88.8948 -2.7343 6.2235 3.4598

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -633.678655878 Eh

Energy Value Units
HF -633.6786559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 1.5190 -1.7176 2.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0236 -82.7748 -88.5462 -2.6659 6.1500 3.3712

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