GENERAL INFO

Title: 000194080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 4
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: -667.490860611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6293 0.9529 0.6992 1.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8361 -81.4915 -75.1092 -27.9491 14.4543 4.9536

JOB |

Energies

Energy Value Units
SCF Done: -667.490868224 Eh
Zero-point correction 0.206505 Eh
Thermal correction to Energy 0.221613 Eh
Thermal correction to Enthalpy 0.222557 Eh
Thermal correction to Gibbs Free Energy 0.160068 Eh
Sum of electronic and zero-point Energies -667.284364 Eh
Sum of electronic and thermal Energies -667.269256 Eh
Sum of electronic and thermal Enthalpies -667.268311 Eh
Sum of electronic and thermal Free Energies -667.330800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6078 -1.0122 0.6312 1.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4584 -79.2946 -75.6062 -26.7801 -16.3030 -4.7079

Report data Creative Commons License
This HTML file Creative Commons License