GENERAL INFO

Title: 000156282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -631.587136237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7063 -0.9777 1.3329 3.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0229 -74.6315 -77.9555 0.2667 -11.9736 1.5901

JOB |

Energies

Energy Value Units
SCF Done: -631.587181786 Eh
Zero-point correction 0.235617 Eh
Thermal correction to Energy 0.247169 Eh
Thermal correction to Enthalpy 0.248113 Eh
Thermal correction to Gibbs Free Energy 0.197289 Eh
Sum of electronic and zero-point Energies -631.351565 Eh
Sum of electronic and thermal Energies -631.340013 Eh
Sum of electronic and thermal Enthalpies -631.339068 Eh
Sum of electronic and thermal Free Energies -631.389893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7349 -0.9744 1.2743 3.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2395 -75.8634 -76.4589 -10.5568 5.2817 2.5822

Report data Creative Commons License
This HTML file Creative Commons License