GENERAL INFO

Title: 000095551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.638261383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3883 1.7226 0.8219 3.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6956 -76.6881 -72.8964 -0.3844 4.9678 0.6680

JOB |

Energies

Energy Value Units
SCF Done: -594.638213886 Eh
Zero-point correction 0.247165 Eh
Thermal correction to Energy 0.261957 Eh
Thermal correction to Enthalpy 0.262901 Eh
Thermal correction to Gibbs Free Energy 0.202227 Eh
Sum of electronic and zero-point Energies -594.391049 Eh
Sum of electronic and thermal Energies -594.376257 Eh
Sum of electronic and thermal Enthalpies -594.375313 Eh
Sum of electronic and thermal Free Energies -594.435987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3560 -1.9122 0.3727 3.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1591 -76.2875 -73.2968 1.3208 -4.7212 -1.4191

Report data Creative Commons License
This HTML file Creative Commons License