GENERAL INFO

Title: mcpa_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244874
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: -1034.46425518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 -1.8161 -0.0001 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6060 -80.0853 -84.4497 -9.8234 -0.0015 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425518 Eh
Zero-point correction 0.165215 Eh
Thermal correction to Energy 0.177839 Eh
Thermal correction to Enthalpy 0.178784 Eh
Thermal correction to Gibbs Free Energy 0.124250 Eh
Sum of electronic and zero-point Energies -1034.299041 Eh
Sum of electronic and thermal Energies -1034.286416 Eh
Sum of electronic and thermal Enthalpies -1034.285472 Eh
Sum of electronic and thermal Free Energies -1034.340005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 -1.8161 -0.0001 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6060 -80.0853 -84.4497 -9.8234 -0.0015 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425518 Eh

Energy Value Units
HF -1034.4642552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 -1.8161 -0.0001 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6060 -80.0853 -84.4497 -9.8234 -0.0015 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1034.46425518 Eh

Energy Value Units
HF -1034.4642552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 -1.8161 -0.0001 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6060 -80.0853 -84.4497 -9.8234 -0.0015 -0.0009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1034.51021119 Eh

Energy Value Units
HF -1034.5102112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3841 -1.7783 -0.0001 2.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0016 -79.8471 -84.0822 -9.9090 -0.0015 -0.0009

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