GENERAL INFO

Title: mcpb_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378084
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: -1113.12836586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0639 0.5819 -1.5044 4.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2589 -89.7464 -100.8415 -6.0573 -3.4631 0.9739

JOB |

Energies

Energy Value Units
SCF Done: -1113.12836586 Eh
Zero-point correction 0.222724 Eh
Thermal correction to Energy 0.237860 Eh
Thermal correction to Enthalpy 0.238804 Eh
Thermal correction to Gibbs Free Energy 0.177688 Eh
Sum of electronic and zero-point Energies -1112.905642 Eh
Sum of electronic and thermal Energies -1112.890506 Eh
Sum of electronic and thermal Enthalpies -1112.889562 Eh
Sum of electronic and thermal Free Energies -1112.950678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0639 0.5819 -1.5044 4.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2590 -89.7464 -100.8415 -6.0573 -3.4631 0.9739

JOB |

Energies

Energy Value Units
SCF Done: -1113.12836586 Eh

Energy Value Units
HF -1113.1283659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0639 0.5819 -1.5044 4.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2589 -89.7464 -100.8415 -6.0573 -3.4631 0.9739

JOB |

Energies

Energy Value Units
SCF Done: -1113.12836586 Eh

Energy Value Units
HF -1113.1283659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0639 0.5819 -1.5044 4.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2589 -89.7464 -100.8415 -6.0573 -3.4631 0.9739

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.17849598 Eh

Energy Value Units
HF -1113.178496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0795 0.6624 -1.5297 4.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0794 -89.7689 -100.3586 -5.9338 -3.7613 0.9793

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