GENERAL INFO

Title: ts2-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H12NO
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: -327.315091943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3141 0.7119 0.0677 0.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7144 -32.7367 -37.4372 2.0186 -0.5102 -0.0887

JOB |

Energies

Energy Value Units
SCF Done: -327.315091943 Eh
Zero-point correction 0.166699 Eh
Thermal correction to Energy 0.177014 Eh
Thermal correction to Enthalpy 0.177958 Eh
Thermal correction to Gibbs Free Energy 0.131792 Eh
Sum of electronic and zero-point Energies -327.148393 Eh
Sum of electronic and thermal Energies -327.138078 Eh
Sum of electronic and thermal Enthalpies -327.137133 Eh
Sum of electronic and thermal Free Energies -327.183300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3141 0.7119 0.0677 0.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7144 -32.7367 -37.4372 2.0186 -0.5102 -0.0887

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