GENERAL INFO

Title: ts2-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H8NO
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: -248.669969545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8352 -0.3216 -1.5229 1.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7299 -25.7353 -25.5124 -0.8968 1.5139 -1.0470

JOB |

Energies

Energy Value Units
SCF Done: -248.669969545 Eh
Zero-point correction 0.107292 Eh
Thermal correction to Energy 0.115546 Eh
Thermal correction to Enthalpy 0.116490 Eh
Thermal correction to Gibbs Free Energy 0.075514 Eh
Sum of electronic and zero-point Energies -248.562677 Eh
Sum of electronic and thermal Energies -248.554423 Eh
Sum of electronic and thermal Enthalpies -248.553479 Eh
Sum of electronic and thermal Free Energies -248.594456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8352 -0.3216 -1.5229 1.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7299 -25.7353 -25.5124 -0.8968 1.5139 -1.0470

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