GENERAL INFO

Title: ts6-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H12NO3
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: -439.622641220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4287 0.8196 -0.1185 0.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9903 -41.2608 -25.6629 -2.1589 -9.8761 0.8600

JOB |

Energies

Energy Value Units
SCF Done: -439.622641220 Eh
Zero-point correction 0.167550 Eh
Thermal correction to Energy 0.181115 Eh
Thermal correction to Enthalpy 0.182059 Eh
Thermal correction to Gibbs Free Energy 0.125994 Eh
Sum of electronic and zero-point Energies -439.455092 Eh
Sum of electronic and thermal Energies -439.441526 Eh
Sum of electronic and thermal Enthalpies -439.440582 Eh
Sum of electronic and thermal Free Energies -439.496647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4287 0.8196 -0.1185 0.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9903 -41.2608 -25.6629 -2.1589 -9.8761 0.8600

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