GENERAL INFO

Title: mcpb_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244861
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: -1113.12943813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8582 -0.3792 0.8526 2.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5232 -87.7771 -100.0191 -3.8169 -7.8676 -2.5879

JOB |

Energies

Energy Value Units
SCF Done: -1113.12943813 Eh
Zero-point correction 0.222566 Eh
Thermal correction to Energy 0.237746 Eh
Thermal correction to Enthalpy 0.238690 Eh
Thermal correction to Gibbs Free Energy 0.177203 Eh
Sum of electronic and zero-point Energies -1112.906872 Eh
Sum of electronic and thermal Energies -1112.891693 Eh
Sum of electronic and thermal Enthalpies -1112.890748 Eh
Sum of electronic and thermal Free Energies -1112.952235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8582 -0.3792 0.8526 2.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5232 -87.7771 -100.0191 -3.8169 -7.8676 -2.5879

JOB |

Energies

Energy Value Units
SCF Done: -1113.12943813 Eh

Energy Value Units
HF -1113.1294381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8582 -0.3792 0.8526 2.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5232 -87.7771 -100.0191 -3.8169 -7.8676 -2.5879

JOB |

Energies

Energy Value Units
SCF Done: -1113.12943813 Eh

Energy Value Units
HF -1113.1294381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8582 -0.3792 0.8526 2.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5232 -87.7771 -100.0191 -3.8169 -7.8676 -2.5879

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.17946826 Eh

Energy Value Units
HF -1113.1794683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8401 -0.3078 0.8611 2.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8486 -87.8326 -99.4429 -3.8126 -7.9501 -2.4037

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