GENERAL INFO

Title: TS2_SM7iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87728
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H25AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 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: -1101.75385278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4735 -3.5975 4.0482 5.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9056 -118.4987 -50.5992 -2.2555 11.2490 -2.9421

JOB |

Energies

Energy Value Units
SCF Done: -1101.75385218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4957 -3.6109 4.1128 5.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9086 -118.5000 -50.3591 -2.2694 11.4073 -2.9827

JOB |

Energies

Energy Value Units
SCF Done: -1101.75385218 Eh
Zero-point correction 0.366506 Eh
Thermal correction to Energy 0.389854 Eh
Thermal correction to Enthalpy 0.390799 Eh
Thermal correction to Gibbs Free Energy 0.310209 Eh
Sum of electronic and zero-point Energies -1101.387346 Eh
Sum of electronic and thermal Energies -1101.363998 Eh
Sum of electronic and thermal Enthalpies -1101.363054 Eh
Sum of electronic and thermal Free Energies -1101.443643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4957 -3.6109 4.1128 5.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9085 -118.5000 -50.3592 -2.2695 11.4072 -2.9827

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