GENERAL INFO

Title: ts2-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H10NO2
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -325.100206802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0811 -1.3580 -0.8849 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
13.0796 -31.7859 -29.8046 1.0183 -0.0344 0.2113

JOB |

Energies

Energy Value Units
SCF Done: -325.100206802 Eh
Zero-point correction 0.132664 Eh
Thermal correction to Energy 0.143964 Eh
Thermal correction to Enthalpy 0.144908 Eh
Thermal correction to Gibbs Free Energy 0.095518 Eh
Sum of electronic and zero-point Energies -324.967543 Eh
Sum of electronic and thermal Energies -324.956243 Eh
Sum of electronic and thermal Enthalpies -324.955298 Eh
Sum of electronic and thermal Free Energies -325.004689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0811 -1.3580 -0.8849 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
13.0796 -31.7859 -29.8046 1.0183 -0.0344 0.2113

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