GENERAL INFO

Title: sm6-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H12NO3
Calculation type: Geometry optimization Minimum
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: -439.636616249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5426 0.4994 0.2227 6.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8597 -35.2491 -42.7643 6.5507 -3.8393 -3.0701

JOB |

Energies

Energy Value Units
SCF Done: -439.636616249 Eh
Zero-point correction 0.171386 Eh
Thermal correction to Energy 0.183533 Eh
Thermal correction to Enthalpy 0.184477 Eh
Thermal correction to Gibbs Free Energy 0.132347 Eh
Sum of electronic and zero-point Energies -439.465231 Eh
Sum of electronic and thermal Energies -439.453083 Eh
Sum of electronic and thermal Enthalpies -439.452139 Eh
Sum of electronic and thermal Free Energies -439.504269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5426 0.4994 0.2227 6.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.8597 -35.2491 -42.7643 6.5507 -3.8393 -3.0701

Report data Creative Commons License
This HTML file Creative Commons License