GENERAL INFO

Title: TSInt1c-2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C61H62AuFeNO7P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3544.46897146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2914 54.4315 103.0415 117.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5353 238.3486 1842.8411 122.5997 268.9716 1160.9065

JOB |

Energies

Energy Value Units
SCF Done: -3544.46897146 Eh
Zero-point correction 1.063937 Eh
Thermal correction to Energy 1.135320 Eh
Thermal correction to Enthalpy 1.136264 Eh
Thermal correction to Gibbs Free Energy 0.957331 Eh
Sum of electronic and zero-point Energies -3543.405034 Eh
Sum of electronic and thermal Energies -3543.333651 Eh
Sum of electronic and thermal Enthalpies -3543.332707 Eh
Sum of electronic and thermal Free Energies -3543.511640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2914 54.4315 103.0415 117.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5352 238.3484 1842.8427 122.5997 268.9717 1160.9067

JOB |

Energies

Energy Value Units
SCF Done: -3544.46897466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2832 54.4822 103.0882 117.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.6671 239.5524 1844.9781 122.6706 268.9464 1162.6893

JOB |

Energies

Energy Value Units
SCF Done: -3544.46897466 Eh
Zero-point correction 1.064029 Eh
Thermal correction to Energy 1.135360 Eh
Thermal correction to Enthalpy 1.136304 Eh
Thermal correction to Gibbs Free Energy 0.957657 Eh
Sum of electronic and zero-point Energies -3543.404945 Eh
Sum of electronic and thermal Energies -3543.333615 Eh
Sum of electronic and thermal Enthalpies -3543.332671 Eh
Sum of electronic and thermal Free Energies -3543.511318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2833 54.4822 103.0882 117.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.6672 239.5511 1844.9782 122.6707 268.9468 1162.6889

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