GENERAL INFO

Title: /GeomOpt_PBEPBE M23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322044
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C31H38Cl2N2ORu
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2392.74554330 Eh

Energy Value Units
HF -2392.7455433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5724 2.2336 0.2486 2.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5099 -230.2042 -253.6993 -5.5823 15.7017 10.3138

JOB |

Energies

Energy Value Units
SCF Done: -2402.13790061 Eh

Energy Value Units
HF -2402.1379006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8915 1.9523 0.4264 2.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9977 -227.4585 -248.3068 -5.5152 13.4158 8.7887

JOB |

Energies

Energy Value Units
SCF Done: -2402.13790061 Eh

Energy Value Units
HF -2402.1379006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8915 1.9523 0.4264 2.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9977 -227.4585 -248.3068 -5.5152 13.4158 8.7887

JOB |

Energies

Energy Value Units
SCF Done: -2402.16232710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8951 1.2616 0.3130 1.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4776 -227.8456 -249.3357 -6.2955 13.4560 8.2878

JOB |

Energies

Energy Value Units
SCF Done: -2402.16232710 Eh
Zero-point correction 0.602507 Eh
Thermal correction to Energy 0.643871 Eh
Thermal correction to Enthalpy 0.644815 Eh
Thermal correction to Gibbs Free Energy 0.526532 Eh
Sum of electronic and zero-point Energies -2401.559821 Eh
Sum of electronic and thermal Energies -2401.518456 Eh
Sum of electronic and thermal Enthalpies -2401.517512 Eh
Sum of electronic and thermal Free Energies -2401.635795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8951 1.2616 0.3130 1.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4776 -227.8456 -249.3357 -6.2955 13.4560 8.2878

Report data Creative Commons License
This HTML file Creative Commons License