GENERAL INFO

Title: mcpa_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378097
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: -1034.46353341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 0.8735 -0.0015 1.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8357 -78.2595 -84.4174 -6.8088 0.0117 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1034.46353341 Eh
Zero-point correction 0.165310 Eh
Thermal correction to Energy 0.177965 Eh
Thermal correction to Enthalpy 0.178909 Eh
Thermal correction to Gibbs Free Energy 0.123793 Eh
Sum of electronic and zero-point Energies -1034.298224 Eh
Sum of electronic and thermal Energies -1034.285568 Eh
Sum of electronic and thermal Enthalpies -1034.284624 Eh
Sum of electronic and thermal Free Energies -1034.339741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 0.8735 -0.0015 1.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8357 -78.2595 -84.4174 -6.8088 0.0117 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1034.46353341 Eh

Energy Value Units
HF -1034.4635334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 0.8735 -0.0015 1.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8357 -78.2595 -84.4174 -6.8088 0.0117 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1034.46353341 Eh

Energy Value Units
HF -1034.4635334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 0.8735 -0.0015 1.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8357 -78.2595 -84.4174 -6.8088 0.0117 0.0062

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.50958158 Eh

Energy Value Units
HF -1034.5095816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4212 0.9808 -0.0016 1.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1174 -78.1715 -84.0571 -6.9248 0.0117 0.0058

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