GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru20_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312040
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C34H52Cl2N2Ru
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: -2439.55925924 Eh

Energy Value Units
HF -2439.5592592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 -2.8410 1.0060 3.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7131 -261.5776 -255.4899 -0.7962 -13.7550 1.3058

JOB |

Energies

Energy Value Units
SCF Done: -2449.51142922 Eh

Energy Value Units
HF -2449.5114292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1322 -2.9063 0.9015 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.0480 -258.8936 -252.4474 -0.0470 -12.5892 0.9379

JOB |

Energies

Energy Value Units
SCF Done: -2449.51142922 Eh

Energy Value Units
HF -2449.5114292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1324 -2.9063 0.9015 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.0480 -258.8934 -252.4474 -0.0468 -12.5892 0.9380

JOB |

Energies

Energy Value Units
SCF Done: -2449.52637002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1196 -3.5634 0.1888 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4158 -259.2154 -252.8240 0.8381 -10.7017 -0.2301

JOB |

Energies

Energy Value Units
SCF Done: -2449.52637002 Eh
Zero-point correction 0.765466 Eh
Thermal correction to Energy 0.812323 Eh
Thermal correction to Enthalpy 0.813267 Eh
Thermal correction to Gibbs Free Energy 0.688820 Eh
Sum of electronic and zero-point Energies -2448.760904 Eh
Sum of electronic and thermal Energies -2448.714047 Eh
Sum of electronic and thermal Enthalpies -2448.713103 Eh
Sum of electronic and thermal Free Energies -2448.837550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1196 -3.5634 0.1888 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4158 -259.2154 -252.8240 0.8381 -10.7017 -0.2301

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