GENERAL INFO

Title: Isoprocarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388309
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: -633.636043286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5944 0.0166 -1.9462 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5685 -80.4251 -90.0988 0.1676 6.8831 0.8822

JOB |

Energies

Energy Value Units
SCF Done: -633.636043286 Eh
Zero-point correction 0.243617 Eh
Thermal correction to Energy 0.258137 Eh
Thermal correction to Enthalpy 0.259081 Eh
Thermal correction to Gibbs Free Energy 0.201227 Eh
Sum of electronic and zero-point Energies -633.392427 Eh
Sum of electronic and thermal Energies -633.377906 Eh
Sum of electronic and thermal Enthalpies -633.376962 Eh
Sum of electronic and thermal Free Energies -633.434816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5944 0.0166 -1.9462 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5685 -80.4251 -90.0988 0.1676 6.8831 0.8822

JOB |

Energies

Energy Value Units
SCF Done: -633.636043286 Eh

Energy Value Units
HF -633.6360433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5944 0.0166 -1.9462 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5685 -80.4251 -90.0988 0.1676 6.8831 0.8822

JOB |

Energies

Energy Value Units
SCF Done: -633.636043286 Eh

Energy Value Units
HF -633.6360433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5944 0.0166 -1.9462 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5685 -80.4251 -90.0988 0.1676 6.8831 0.8822

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -633.680072890 Eh

Energy Value Units
HF -633.6800729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 0.0256 -1.9832 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0894 -80.4968 -89.6797 0.2398 6.8364 0.8963

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