GENERAL INFO

Title: 000229290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO3
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: -632.810890195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2515 2.4000 1.5121 2.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1374 -81.1055 -84.9358 3.0613 1.9777 -8.1663

JOB |

Energies

Energy Value Units
SCF Done: -632.810853892 Eh
Zero-point correction 0.253195 Eh
Thermal correction to Energy 0.268320 Eh
Thermal correction to Enthalpy 0.269264 Eh
Thermal correction to Gibbs Free Energy 0.209327 Eh
Sum of electronic and zero-point Energies -632.557658 Eh
Sum of electronic and thermal Energies -632.542534 Eh
Sum of electronic and thermal Enthalpies -632.541590 Eh
Sum of electronic and thermal Free Energies -632.601527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3889 2.6118 1.0663 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4189 -80.5633 -82.8703 5.7440 2.5592 -8.7413

Report data Creative Commons License
This HTML file Creative Commons License