GENERAL INFO

Title: mcpa_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378096
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: -1034.46425523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4367 -1.8166 -0.0006 3.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6057 -80.0859 -84.4495 9.8250 0.0054 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425523 Eh
Zero-point correction 0.165216 Eh
Thermal correction to Energy 0.177840 Eh
Thermal correction to Enthalpy 0.178785 Eh
Thermal correction to Gibbs Free Energy 0.124257 Eh
Sum of electronic and zero-point Energies -1034.299039 Eh
Sum of electronic and thermal Energies -1034.286415 Eh
Sum of electronic and thermal Enthalpies -1034.285471 Eh
Sum of electronic and thermal Free Energies -1034.339998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4367 -1.8166 -0.0006 3.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6057 -80.0859 -84.4495 9.8250 0.0054 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425523 Eh

Energy Value Units
HF -1034.4642552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4367 -1.8166 -0.0006 3.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6057 -80.0859 -84.4495 9.8250 0.0054 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425523 Eh

Energy Value Units
HF -1034.4642552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4367 -1.8166 -0.0006 3.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6057 -80.0859 -84.4495 9.8250 0.0054 -0.0041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.51021145 Eh

Energy Value Units
HF -1034.5102115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3843 -1.7789 -0.0006 2.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0012 -79.8477 -84.0820 9.9105 0.0052 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License