GENERAL INFO

Title: 000097712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -556.608350139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8888 -2.6566 -0.2579 3.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9621 -79.1290 -65.4659 2.0155 5.9665 8.1786

JOB |

Energies

Energy Value Units
SCF Done: -556.608343669 Eh
Zero-point correction 0.241381 Eh
Thermal correction to Energy 0.256010 Eh
Thermal correction to Enthalpy 0.256954 Eh
Thermal correction to Gibbs Free Energy 0.198522 Eh
Sum of electronic and zero-point Energies -556.366963 Eh
Sum of electronic and thermal Energies -556.352334 Eh
Sum of electronic and thermal Enthalpies -556.351389 Eh
Sum of electronic and thermal Free Energies -556.409822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4144 2.1547 0.4695 3.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0079 -81.2782 -64.4726 0.7568 -7.6552 4.5804

Report data Creative Commons License
This HTML file Creative Commons License