GENERAL INFO

Title: ts6-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H8NO2
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: -323.858353887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4414 0.8428 -0.3182 2.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2289 -31.9892 -25.2290 -0.9991 3.2788 -3.4511

JOB |

Energies

Energy Value Units
SCF Done: -323.858353887 Eh
Zero-point correction 0.114940 Eh
Thermal correction to Energy 0.123281 Eh
Thermal correction to Enthalpy 0.124225 Eh
Thermal correction to Gibbs Free Energy 0.082319 Eh
Sum of electronic and zero-point Energies -323.743414 Eh
Sum of electronic and thermal Energies -323.735073 Eh
Sum of electronic and thermal Enthalpies -323.734128 Eh
Sum of electronic and thermal Free Energies -323.776035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4414 0.8428 -0.3182 2.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2289 -31.9892 -25.2290 -0.9991 3.2788 -3.4511

Report data Creative Commons License
This HTML file Creative Commons License