GENERAL INFO

Title: 000275276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192084
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: -935.265610241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3281 -3.6479 -0.7404 4.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4531 -104.4492 -113.8339 -11.7780 -3.7775 -4.7295

JOB |

Energies

Energy Value Units
SCF Done: -935.265619938 Eh
Zero-point correction 0.283780 Eh
Thermal correction to Energy 0.304316 Eh
Thermal correction to Enthalpy 0.305260 Eh
Thermal correction to Gibbs Free Energy 0.232447 Eh
Sum of electronic and zero-point Energies -934.981840 Eh
Sum of electronic and thermal Energies -934.961304 Eh
Sum of electronic and thermal Enthalpies -934.960360 Eh
Sum of electronic and thermal Free Energies -935.033173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3558 3.6265 0.7579 4.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7595 -104.5161 -113.8349 11.9296 4.0816 -4.2921

Report data Creative Commons License
This HTML file Creative Commons License