GENERAL INFO

Title: /GeomOpt_PBEPBE M26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322041
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C24H32Cl2N2Ru
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: -2049.16961522 Eh

Energy Value Units
HF -2049.1696152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9309 1.9605 -2.1228 3.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9923 -203.3072 -188.7377 -13.3916 -2.4286 -1.7331

JOB |

Energies

Energy Value Units
SCF Done: -2056.86006227 Eh

Energy Value Units
HF -2056.8600623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1669 2.0044 -1.6618 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5867 -199.1428 -185.9285 -11.4563 -1.0440 -1.3749

JOB |

Energies

Energy Value Units
SCF Done: -2056.86006227 Eh

Energy Value Units
HF -2056.8600623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1669 2.0044 -1.6618 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5867 -199.1428 -185.9285 -11.4563 -1.0440 -1.3749

JOB |

Energies

Energy Value Units
SCF Done: -2056.86002852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1811 2.0131 -1.6008 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3868 -199.5442 -185.7410 -11.4096 -0.8438 -1.3998

JOB |

Energies

Energy Value Units
SCF Done: -2056.86002852 Eh
Zero-point correction 0.489225 Eh
Thermal correction to Energy 0.522046 Eh
Thermal correction to Enthalpy 0.522990 Eh
Thermal correction to Gibbs Free Energy 0.424181 Eh
Sum of electronic and zero-point Energies -2056.370803 Eh
Sum of electronic and thermal Energies -2056.337982 Eh
Sum of electronic and thermal Enthalpies -2056.337038 Eh
Sum of electronic and thermal Free Energies -2056.435847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1811 2.0131 -1.6008 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3868 -199.5442 -185.7410 -11.4096 -0.8438 -1.3998

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