GENERAL INFO

Title: mcpa_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244876
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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: -1034.46528370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2798 -0.0767 -1.5182 3.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3643 -76.0876 -87.4657 6.9559 2.3540 0.2606

JOB |

Energies

Energy Value Units
SCF Done: -1034.46528370 Eh
Zero-point correction 0.165508 Eh
Thermal correction to Energy 0.177911 Eh
Thermal correction to Enthalpy 0.178856 Eh
Thermal correction to Gibbs Free Energy 0.124974 Eh
Sum of electronic and zero-point Energies -1034.299776 Eh
Sum of electronic and thermal Energies -1034.287372 Eh
Sum of electronic and thermal Enthalpies -1034.286428 Eh
Sum of electronic and thermal Free Energies -1034.340310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2798 -0.0767 -1.5182 3.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3643 -76.0876 -87.4657 6.9559 2.3540 0.2606

JOB |

Energies

Energy Value Units
SCF Done: -1034.46528370 Eh

Energy Value Units
HF -1034.4652837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2798 -0.0767 -1.5182 3.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3642 -76.0876 -87.4657 6.9559 2.3540 0.2606

JOB |

Energies

Energy Value Units
SCF Done: -1034.46528370 Eh

Energy Value Units
HF -1034.4652837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2798 -0.0767 -1.5182 3.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3642 -76.0876 -87.4657 6.9559 2.3540 0.2606

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.51119851 Eh

Energy Value Units
HF -1034.5111985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2714 0.0016 -1.5616 3.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3470 -76.0275 -87.0653 6.7915 2.6020 0.2866

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