GENERAL INFO

Title: ts1-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H12NO2
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: -402.493893614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 -1.5969 -1.7115 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3665 -40.2040 -35.7565 1.2704 6.0216 2.2205

JOB |

Energies

Energy Value Units
SCF Done: -402.493893614 Eh
Zero-point correction 0.166576 Eh
Thermal correction to Energy 0.180291 Eh
Thermal correction to Enthalpy 0.181235 Eh
Thermal correction to Gibbs Free Energy 0.124439 Eh
Sum of electronic and zero-point Energies -402.327318 Eh
Sum of electronic and thermal Energies -402.313603 Eh
Sum of electronic and thermal Enthalpies -402.312659 Eh
Sum of electronic and thermal Free Energies -402.369454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 -1.5969 -1.7115 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3665 -40.2040 -35.7565 1.2704 6.0216 2.2205

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