GENERAL INFO

Title: Spirodiclofen_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347179
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: -2036.44075605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 5.3948 1.1070 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5616 -186.1677 -175.5541 3.3871 2.6728 0.7801

JOB |

Energies

Energy Value Units
SCF Done: -2036.44075605 Eh
Zero-point correction 0.412420 Eh
Thermal correction to Energy 0.438688 Eh
Thermal correction to Enthalpy 0.439632 Eh
Thermal correction to Gibbs Free Energy 0.354256 Eh
Sum of electronic and zero-point Energies -2036.028336 Eh
Sum of electronic and thermal Energies -2036.002068 Eh
Sum of electronic and thermal Enthalpies -2036.001124 Eh
Sum of electronic and thermal Free Energies -2036.086500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 5.3948 1.1070 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5616 -186.1677 -175.5541 3.3871 2.6728 0.7801

JOB |

Energies

Energy Value Units
SCF Done: -2036.44075605 Eh

Energy Value Units
HF -2036.4407561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 5.3948 1.1070 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5616 -186.1677 -175.5541 3.3871 2.6728 0.7801

JOB |

Energies

Energy Value Units
SCF Done: -2036.44075605 Eh

Energy Value Units
HF -2036.4407561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 5.3948 1.1070 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5616 -186.1677 -175.5541 3.3871 2.6728 0.7801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2036.52662788 Eh

Energy Value Units
HF -2036.5266279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4388 5.2949 1.1460 5.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1405 -185.3624 -175.1776 3.2781 2.6006 0.6974

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