GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru13_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312043
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C28H32Cl2N2Ru
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: -2200.76835855 Eh

Energy Value Units
HF -2200.7683586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6694 4.3938 -1.6181 5.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7144 -236.0729 -192.7751 -11.7050 -3.1851 -0.2213

JOB |

Energies

Energy Value Units
SCF Done: -2209.17804843 Eh

Energy Value Units
HF -2209.1780484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 4.2815 -0.4956 5.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7494 -228.6447 -193.2248 -9.1159 -1.8033 0.3175

JOB |

Energies

Energy Value Units
SCF Done: -2209.17804843 Eh

Energy Value Units
HF -2209.1780484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 4.2814 -0.4952 5.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7498 -228.6447 -193.2261 -9.1157 -1.8027 0.3174

JOB |

Energies

Energy Value Units
SCF Done: -2209.19590847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9207 2.1113 -0.3257 4.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1163 -224.4943 -195.9506 -10.3615 -0.2342 1.2414

JOB |

Energies

Energy Value Units
SCF Done: -2209.19590847 Eh
Zero-point correction 0.515500 Eh
Thermal correction to Energy 0.552346 Eh
Thermal correction to Enthalpy 0.553290 Eh
Thermal correction to Gibbs Free Energy 0.440804 Eh
Sum of electronic and zero-point Energies -2208.680408 Eh
Sum of electronic and thermal Energies -2208.643563 Eh
Sum of electronic and thermal Enthalpies -2208.642619 Eh
Sum of electronic and thermal Free Energies -2208.755105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9207 2.1113 -0.3257 4.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1163 -224.4943 -195.9506 -10.3615 -0.2342 1.2414

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