GENERAL INFO

Title: ts6-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H14NO3
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: -631.304157086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1557 -0.2659 -0.7809 4.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1176 -63.4490 -46.1857 -3.4047 -0.1587 -6.6939

JOB |

Energies

Energy Value Units
SCF Done: -631.304157086 Eh
Zero-point correction 0.222974 Eh
Thermal correction to Energy 0.238792 Eh
Thermal correction to Enthalpy 0.239736 Eh
Thermal correction to Gibbs Free Energy 0.177929 Eh
Sum of electronic and zero-point Energies -631.081183 Eh
Sum of electronic and thermal Energies -631.065365 Eh
Sum of electronic and thermal Enthalpies -631.064421 Eh
Sum of electronic and thermal Free Energies -631.126228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1557 -0.2659 -0.7809 4.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1176 -63.4490 -46.1857 -3.4047 -0.1587 -6.6939

Report data Creative Commons License
This HTML file Creative Commons License