GENERAL INFO

Title: Isoprocarb_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388306
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: -633.635165084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.5209 1.9673 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5511 -80.5358 -90.5474 -1.0118 -6.3267 -2.4983

JOB |

Energies

Energy Value Units
SCF Done: -633.635165084 Eh
Zero-point correction 0.243572 Eh
Thermal correction to Energy 0.258102 Eh
Thermal correction to Enthalpy 0.259046 Eh
Thermal correction to Gibbs Free Energy 0.200885 Eh
Sum of electronic and zero-point Energies -633.391593 Eh
Sum of electronic and thermal Energies -633.377063 Eh
Sum of electronic and thermal Enthalpies -633.376119 Eh
Sum of electronic and thermal Free Energies -633.434280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.5209 1.9673 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5511 -80.5358 -90.5474 -1.0118 -6.3267 -2.4983

JOB |

Energies

Energy Value Units
SCF Done: -633.635165084 Eh

Energy Value Units
HF -633.6351651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.5209 1.9673 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5511 -80.5358 -90.5474 -1.0118 -6.3267 -2.4983

JOB |

Energies

Energy Value Units
SCF Done: -633.635165084 Eh

Energy Value Units
HF -633.6351651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.5209 1.9673 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5511 -80.5358 -90.5474 -1.0118 -6.3267 -2.4983

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -633.679211349 Eh

Energy Value Units
HF -633.6792113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5155 0.5417 1.9964 2.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0820 -80.5828 -90.1399 -0.9297 -6.2921 -2.4494

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