GENERAL INFO

Title: 000226749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143756
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: -632.714303241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5858 0.1556 0.0608 4.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6357 -73.3652 -75.6961 5.7286 -6.4258 -0.1068

JOB |

Energies

Energy Value Units
SCF Done: -632.714308372 Eh
Zero-point correction 0.250840 Eh
Thermal correction to Energy 0.267514 Eh
Thermal correction to Enthalpy 0.268458 Eh
Thermal correction to Gibbs Free Energy 0.205168 Eh
Sum of electronic and zero-point Energies -632.463469 Eh
Sum of electronic and thermal Energies -632.446794 Eh
Sum of electronic and thermal Enthalpies -632.445850 Eh
Sum of electronic and thermal Free Energies -632.509141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5836 0.2116 0.0267 4.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7153 -73.5506 -75.9744 -6.9281 -6.6477 -0.3592

Report data Creative Commons License
This HTML file Creative Commons License