GENERAL INFO

Title: sm2-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H14NO2
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: -403.768200927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1019 -0.1216 -0.8086 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0415 -37.2638 -44.9714 3.4381 -4.3815 -2.3820

JOB |

Energies

Energy Value Units
SCF Done: -403.768200927 Eh
Zero-point correction 0.195941 Eh
Thermal correction to Energy 0.208295 Eh
Thermal correction to Enthalpy 0.209239 Eh
Thermal correction to Gibbs Free Energy 0.156617 Eh
Sum of electronic and zero-point Energies -403.572260 Eh
Sum of electronic and thermal Energies -403.559906 Eh
Sum of electronic and thermal Enthalpies -403.558962 Eh
Sum of electronic and thermal Free Energies -403.611584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1019 -0.1216 -0.8086 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0415 -37.2638 -44.9714 3.4381 -4.3815 -2.3820

Report data Creative Commons License
This HTML file Creative Commons License