GENERAL INFO

Title: indanofan_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369465
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: -1458.54894432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2272 -0.6786 -1.6046 2.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1117 -132.6743 -156.0264 -8.0423 0.2261 1.3798

JOB |

Energies

Energy Value Units
SCF Done: -1458.54894432 Eh
Zero-point correction 0.320263 Eh
Thermal correction to Energy 0.341064 Eh
Thermal correction to Enthalpy 0.342008 Eh
Thermal correction to Gibbs Free Energy 0.270242 Eh
Sum of electronic and zero-point Energies -1458.228681 Eh
Sum of electronic and thermal Energies -1458.207881 Eh
Sum of electronic and thermal Enthalpies -1458.206936 Eh
Sum of electronic and thermal Free Energies -1458.278702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2272 -0.6786 -1.6046 2.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1117 -132.6743 -156.0264 -8.0423 0.2261 1.3798

JOB |

Energies

Energy Value Units
SCF Done: -1458.54894432 Eh

Energy Value Units
HF -1458.5489443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2272 -0.6786 -1.6046 2.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1117 -132.6743 -156.0265 -8.0423 0.2261 1.3798

JOB |

Energies

Energy Value Units
SCF Done: -1458.54894432 Eh

Energy Value Units
HF -1458.5489443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2272 -0.6786 -1.6046 2.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1117 -132.6743 -156.0265 -8.0423 0.2261 1.3798

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.62189280 Eh

Energy Value Units
HF -1458.6218928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2295 -0.6404 -1.5218 2.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8978 -132.6502 -155.5435 -7.7750 0.1709 1.2798

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