GENERAL INFO

Title: /GeomOpt_PBEPBE M5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322062
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H27Cl2OPRu
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: -2504.56821097 Eh

Energy Value Units
HF -2504.568211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1909 0.0391 2.0242 2.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8184 -236.4358 -204.0099 -7.9731 8.5298 8.0212

JOB |

Energies

Energy Value Units
SCF Done: -2513.17703557 Eh

Energy Value Units
HF -2513.1770356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2045 -0.0779 1.1883 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0389 -229.9386 -203.1936 -5.7885 8.1494 6.5251

JOB |

Energies

Energy Value Units
SCF Done: -2513.17703557 Eh

Energy Value Units
HF -2513.1770356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2045 -0.0779 1.1883 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0389 -229.9386 -203.1936 -5.7885 8.1494 6.5251

JOB |

Energies

Energy Value Units
SCF Done: -2513.19871097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4845 0.2114 1.4380 1.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5671 -227.8946 -206.5079 -5.3708 9.3135 6.8060

JOB |

Energies

Energy Value Units
SCF Done: -2513.19871097 Eh
Zero-point correction 0.461097 Eh
Thermal correction to Energy 0.494443 Eh
Thermal correction to Enthalpy 0.495387 Eh
Thermal correction to Gibbs Free Energy 0.393796 Eh
Sum of electronic and zero-point Energies -2512.737614 Eh
Sum of electronic and thermal Energies -2512.704268 Eh
Sum of electronic and thermal Enthalpies -2512.703324 Eh
Sum of electronic and thermal Free Energies -2512.804915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4845 0.2114 1.4380 1.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5671 -227.8946 -206.5079 -5.3708 9.3135 6.8060

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