GENERAL INFO

Title: 000217584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO5
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: -935.225345783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9898 -0.0132 -0.5072 1.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5978 -102.0162 -118.9652 8.1713 7.2678 6.3275

JOB |

Energies

Energy Value Units
SCF Done: -935.225334258 Eh
Zero-point correction 0.285443 Eh
Thermal correction to Energy 0.305095 Eh
Thermal correction to Enthalpy 0.306039 Eh
Thermal correction to Gibbs Free Energy 0.236464 Eh
Sum of electronic and zero-point Energies -934.939891 Eh
Sum of electronic and thermal Energies -934.920239 Eh
Sum of electronic and thermal Enthalpies -934.919295 Eh
Sum of electronic and thermal Free Energies -934.988870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0120 -0.0581 0.4578 1.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7552 -105.2975 -115.7878 -7.2582 -7.4610 9.8038

Report data Creative Commons License
This HTML file Creative Commons License