GENERAL INFO

Title: /Gas TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.478652947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2996 2.7628 -0.5700 5.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0785 -86.7844 -77.9877 -2.7440 -3.3044 2.4198

JOB |

Energies

Energy Value Units
SCF Done: -670.478652947 Eh
Zero-point correction 0.243704 Eh
Thermal correction to Energy 0.257393 Eh
Thermal correction to Enthalpy 0.258337 Eh
Thermal correction to Gibbs Free Energy 0.202652 Eh
Sum of electronic and zero-point Energies -670.234949 Eh
Sum of electronic and thermal Energies -670.221260 Eh
Sum of electronic and thermal Enthalpies -670.220316 Eh
Sum of electronic and thermal Free Energies -670.276001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2996 2.7628 -0.5700 5.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0785 -86.7844 -77.9877 -2.7440 -3.3044 2.4198

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