GENERAL INFO

Title: mcpa_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244877
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: -1034.46520133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5994 1.3493 0.3104 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1823 -82.1676 -79.9179 2.1191 1.7468 -1.2772

JOB |

Energies

Energy Value Units
SCF Done: -1034.46520133 Eh
Zero-point correction 0.165699 Eh
Thermal correction to Energy 0.178075 Eh
Thermal correction to Enthalpy 0.179019 Eh
Thermal correction to Gibbs Free Energy 0.125249 Eh
Sum of electronic and zero-point Energies -1034.299502 Eh
Sum of electronic and thermal Energies -1034.287127 Eh
Sum of electronic and thermal Enthalpies -1034.286182 Eh
Sum of electronic and thermal Free Energies -1034.339952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5994 1.3493 0.3104 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1823 -82.1676 -79.9179 2.1191 1.7468 -1.2772

JOB |

Energies

Energy Value Units
SCF Done: -1034.46520133 Eh

Energy Value Units
HF -1034.4652013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5994 1.3493 0.3104 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1823 -82.1676 -79.9179 2.1191 1.7468 -1.2772

JOB |

Energies

Energy Value Units
SCF Done: -1034.46520133 Eh

Energy Value Units
HF -1034.4652013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5994 1.3493 0.3104 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1823 -82.1676 -79.9179 2.1191 1.7468 -1.2772

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.51107718 Eh

Energy Value Units
HF -1034.5110772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5503 1.4502 0.3179 2.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3344 -82.0124 -79.5962 2.3187 1.7828 -1.2583

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