GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru19_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312042
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

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -2439.49256057 Eh

Energy Value Units
HF -2439.4925606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7764 2.6360 0.5479 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.2000 -272.1582 -248.8207 -9.1251 10.5630 1.3765

JOB |

Energies

Energy Value Units
SCF Done: -2449.46127976 Eh

Energy Value Units
HF -2449.4612798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0991 2.9851 0.6336 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7832 -268.9794 -246.7445 -5.9461 10.3717 0.8617

JOB |

Energies

Energy Value Units
SCF Done: -2449.46127976 Eh

Energy Value Units
HF -2449.4612798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0991 2.9851 0.6336 3.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7832 -268.9792 -246.7446 -5.9462 10.3717 0.8616

JOB |

Energies

Energy Value Units
SCF Done: -2449.50693651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8085 3.0947 0.5470 3.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.5042 -269.2528 -248.1140 -7.1722 7.8024 1.1514

JOB |

Energies

Energy Value Units
SCF Done: -2449.50754427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4746 2.8515 0.1772 3.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1368 -267.7375 -248.1626 -8.4410 6.7217 2.3713

JOB |

Energies

Energy Value Units
SCF Done: -2449.50754427 Eh
Zero-point correction 0.762105 Eh
Thermal correction to Energy 0.809220 Eh
Thermal correction to Enthalpy 0.810164 Eh
Thermal correction to Gibbs Free Energy 0.685998 Eh
Sum of electronic and zero-point Energies -2448.745439 Eh
Sum of electronic and thermal Energies -2448.698325 Eh
Sum of electronic and thermal Enthalpies -2448.697380 Eh
Sum of electronic and thermal Free Energies -2448.821546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4746 2.8515 0.1772 3.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1368 -267.7375 -248.1626 -8.4410 6.7217 2.3713

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