GENERAL INFO

Title: mcpa_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244873
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: -1034.46425525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 -1.8173 0.0002 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6027 -80.0858 -84.4492 -9.8273 0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425525 Eh
Zero-point correction 0.165217 Eh
Thermal correction to Energy 0.177842 Eh
Thermal correction to Enthalpy 0.178787 Eh
Thermal correction to Gibbs Free Energy 0.124252 Eh
Sum of electronic and zero-point Energies -1034.299038 Eh
Sum of electronic and thermal Energies -1034.286413 Eh
Sum of electronic and thermal Enthalpies -1034.285469 Eh
Sum of electronic and thermal Free Energies -1034.340003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 -1.8174 0.0002 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6027 -80.0858 -84.4492 -9.8272 0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425525 Eh

Energy Value Units
HF -1034.4642552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 -1.8173 0.0002 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6027 -80.0858 -84.4492 -9.8273 0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425525 Eh

Energy Value Units
HF -1034.4642552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4374 -1.8173 0.0002 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6027 -80.0858 -84.4492 -9.8273 0.0002 0.0009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.51021224 Eh

Energy Value Units
HF -1034.5102122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3850 -1.7796 0.0002 2.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9982 -79.8476 -84.0817 -9.9127 0.0003 0.0008

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