GENERAL INFO

Title: indanofan_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369462
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17ClO3
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: -1458.54878811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1678 -3.1486 0.4916 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6084 -150.2171 -149.3617 -4.0185 2.9471 1.9291

JOB |

Energies

Energy Value Units
SCF Done: -1458.54878811 Eh
Zero-point correction 0.320341 Eh
Thermal correction to Energy 0.341221 Eh
Thermal correction to Enthalpy 0.342165 Eh
Thermal correction to Gibbs Free Energy 0.269639 Eh
Sum of electronic and zero-point Energies -1458.228447 Eh
Sum of electronic and thermal Energies -1458.207567 Eh
Sum of electronic and thermal Enthalpies -1458.206623 Eh
Sum of electronic and thermal Free Energies -1458.279149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1678 -3.1486 0.4916 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6084 -150.2171 -149.3617 -4.0185 2.9471 1.9291

JOB |

Energies

Energy Value Units
SCF Done: -1458.54878811 Eh

Energy Value Units
HF -1458.5487881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1678 -3.1486 0.4916 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6084 -150.2171 -149.3617 -4.0185 2.9471 1.9291

JOB |

Energies

Energy Value Units
SCF Done: -1458.54878811 Eh

Energy Value Units
HF -1458.5487881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1678 -3.1486 0.4916 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6084 -150.2171 -149.3617 -4.0185 2.9471 1.9291

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.62184558 Eh

Energy Value Units
HF -1458.6218456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 -3.0489 0.4860 3.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3573 -149.3605 -149.2841 -3.8573 2.8097 1.9006

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