GENERAL INFO

Title: indanofan_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369464
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: -1458.54878813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1691 -3.1481 0.4911 3.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6018 -150.2259 -149.3623 -4.0194 2.9528 1.9239

JOB |

Energies

Energy Value Units
SCF Done: -1458.54878813 Eh
Zero-point correction 0.320341 Eh
Thermal correction to Energy 0.341219 Eh
Thermal correction to Enthalpy 0.342163 Eh
Thermal correction to Gibbs Free Energy 0.269652 Eh
Sum of electronic and zero-point Energies -1458.228447 Eh
Sum of electronic and thermal Energies -1458.207569 Eh
Sum of electronic and thermal Enthalpies -1458.206625 Eh
Sum of electronic and thermal Free Energies -1458.279136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1691 -3.1481 0.4911 3.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6018 -150.2259 -149.3623 -4.0194 2.9528 1.9239

JOB |

Energies

Energy Value Units
SCF Done: -1458.54878813 Eh

Energy Value Units
HF -1458.5487881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1691 -3.1481 0.4911 3.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6018 -150.2259 -149.3623 -4.0194 2.9528 1.9239

JOB |

Energies

Energy Value Units
SCF Done: -1458.54878813 Eh

Energy Value Units
HF -1458.5487881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1691 -3.1481 0.4911 3.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6018 -150.2259 -149.3623 -4.0194 2.9528 1.9239

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.62184417 Eh

Energy Value Units
HF -1458.6218442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1675 -3.0484 0.4855 3.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3507 -149.3691 -149.2846 -3.8584 2.8153 1.8957

Report data Creative Commons License
This HTML file Creative Commons License