GENERAL INFO

Title: mcpb_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378086
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
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: -1113.13071075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0642 1.0600 -0.8160 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0825 -95.0721 -92.7714 2.1549 0.7293 1.3379

JOB |

Energies

Energy Value Units
SCF Done: -1113.13071075 Eh
Zero-point correction 0.222914 Eh
Thermal correction to Energy 0.237909 Eh
Thermal correction to Enthalpy 0.238853 Eh
Thermal correction to Gibbs Free Energy 0.177985 Eh
Sum of electronic and zero-point Energies -1112.907797 Eh
Sum of electronic and thermal Energies -1112.892802 Eh
Sum of electronic and thermal Enthalpies -1112.891858 Eh
Sum of electronic and thermal Free Energies -1112.952726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0642 1.0600 -0.8160 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0825 -95.0721 -92.7714 2.1549 0.7293 1.3379

JOB |

Energies

Energy Value Units
SCF Done: -1113.13071075 Eh

Energy Value Units
HF -1113.1307108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0642 1.0600 -0.8160 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0825 -95.0721 -92.7714 2.1549 0.7293 1.3379

JOB |

Energies

Energy Value Units
SCF Done: -1113.13071075 Eh

Energy Value Units
HF -1113.1307108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0642 1.0600 -0.8160 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0825 -95.0721 -92.7714 2.1549 0.7293 1.3379

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.18061058 Eh

Energy Value Units
HF -1113.1806106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0851 1.1580 -0.8158 3.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0069 -94.9178 -92.4782 2.3887 0.7946 1.3537

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