GENERAL INFO

Title: indanofan_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369466
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: -1458.54894467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2308 -0.6881 -1.5953 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1564 -132.6723 -156.0037 -8.0377 0.2236 1.3375

JOB |

Energies

Energy Value Units
SCF Done: -1458.54894467 Eh
Zero-point correction 0.320266 Eh
Thermal correction to Energy 0.341066 Eh
Thermal correction to Enthalpy 0.342010 Eh
Thermal correction to Gibbs Free Energy 0.270245 Eh
Sum of electronic and zero-point Energies -1458.228679 Eh
Sum of electronic and thermal Energies -1458.207878 Eh
Sum of electronic and thermal Enthalpies -1458.206934 Eh
Sum of electronic and thermal Free Energies -1458.278699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2308 -0.6881 -1.5953 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1564 -132.6723 -156.0037 -8.0377 0.2236 1.3375

JOB |

Energies

Energy Value Units
SCF Done: -1458.54894467 Eh

Energy Value Units
HF -1458.5489447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2308 -0.6881 -1.5953 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1564 -132.6723 -156.0037 -8.0377 0.2236 1.3375

JOB |

Energies

Energy Value Units
SCF Done: -1458.54894467 Eh

Energy Value Units
HF -1458.5489447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2308 -0.6881 -1.5953 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1564 -132.6723 -156.0037 -8.0377 0.2236 1.3375

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.62189430 Eh

Energy Value Units
HF -1458.6218943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2331 -0.6496 -1.5127 2.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9422 -132.6484 -155.5211 -7.7706 0.1682 1.2389

Report data Creative Commons License
This HTML file Creative Commons License