GENERAL INFO

Title: tsZ-I2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60527
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1139.86882199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9492 0.1427 0.6453 1.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5785 -71.9340 -126.5940 15.0257 3.1702 4.0893

JOB |

Energies

Energy Value Units
SCF Done: -1139.86882199 Eh
Zero-point correction 0.378446 Eh
Thermal correction to Energy 0.399681 Eh
Thermal correction to Enthalpy 0.400625 Eh
Thermal correction to Gibbs Free Energy 0.327086 Eh
Sum of electronic and zero-point Energies -1139.490376 Eh
Sum of electronic and thermal Energies -1139.469141 Eh
Sum of electronic and thermal Enthalpies -1139.468197 Eh
Sum of electronic and thermal Free Energies -1139.541736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9492 0.1427 0.6453 1.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5785 -71.9340 -126.5940 15.0257 3.1702 4.0893

JOB |

Energies

Energy Value Units
SCF Done: -1139.86912676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1035 -0.2192 0.8537 1.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2922 -71.3724 -126.3109 15.3138 2.9988 3.8918

JOB |

Energies

Energy Value Units
SCF Done: -1139.86912676 Eh
Zero-point correction 0.377999 Eh
Thermal correction to Energy 0.399283 Eh
Thermal correction to Enthalpy 0.400228 Eh
Thermal correction to Gibbs Free Energy 0.326966 Eh
Sum of electronic and zero-point Energies -1139.491128 Eh
Sum of electronic and thermal Energies -1139.469843 Eh
Sum of electronic and thermal Enthalpies -1139.468899 Eh
Sum of electronic and thermal Free Energies -1139.542161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1035 -0.2192 0.8537 1.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2923 -71.3725 -126.3109 15.3139 2.9988 3.8918

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