GENERAL INFO

Title: Spirodiclofen_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347177
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H24Cl2O4
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: -2036.44071815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2971 5.5082 0.7019 6.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3246 -185.0982 -174.9851 -3.3041 -1.0747 1.5744

JOB |

Energies

Energy Value Units
SCF Done: -2036.44071815 Eh
Zero-point correction 0.412446 Eh
Thermal correction to Energy 0.438712 Eh
Thermal correction to Enthalpy 0.439656 Eh
Thermal correction to Gibbs Free Energy 0.354152 Eh
Sum of electronic and zero-point Energies -2036.028272 Eh
Sum of electronic and thermal Energies -2036.002006 Eh
Sum of electronic and thermal Enthalpies -2036.001062 Eh
Sum of electronic and thermal Free Energies -2036.086566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2971 5.5082 0.7019 6.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3246 -185.0982 -174.9851 -3.3041 -1.0747 1.5744

JOB |

Energies

Energy Value Units
SCF Done: -2036.44071815 Eh

Energy Value Units
HF -2036.4407182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2971 5.5082 0.7019 6.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3246 -185.0982 -174.9851 -3.3041 -1.0747 1.5744

JOB |

Energies

Energy Value Units
SCF Done: -2036.44071815 Eh

Energy Value Units
HF -2036.4407182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2971 5.5082 0.7019 6.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3246 -185.0982 -174.9851 -3.3041 -1.0747 1.5744

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2036.52647891 Eh

Energy Value Units
HF -2036.5264789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 5.4178 0.7497 5.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9333 -184.3053 -174.6195 -3.1530 -1.0130 1.4545

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