GENERAL INFO

Title: 000242304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.102173709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2777 0.1254 -3.0024 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3196 -58.6648 -69.0898 -0.7893 -2.1582 -0.3287

JOB |

Energies

Energy Value Units
SCF Done: -517.102168843 Eh
Zero-point correction 0.196574 Eh
Thermal correction to Energy 0.209265 Eh
Thermal correction to Enthalpy 0.210209 Eh
Thermal correction to Gibbs Free Energy 0.155966 Eh
Sum of electronic and zero-point Energies -516.905595 Eh
Sum of electronic and thermal Energies -516.892904 Eh
Sum of electronic and thermal Enthalpies -516.891960 Eh
Sum of electronic and thermal Free Energies -516.946202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2807 -0.0474 -3.0034 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4231 -58.7157 -69.0431 -0.9278 2.2880 0.4975

Report data Creative Commons License
This HTML file Creative Commons License