GENERAL INFO

Title: 000291427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.851086547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1687 3.2495 0.4456 3.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1444 -94.3581 -102.5527 6.5560 -7.9604 4.2535

JOB |

Energies

Energy Value Units
SCF Done: -709.851101753 Eh
Zero-point correction 0.273252 Eh
Thermal correction to Energy 0.289945 Eh
Thermal correction to Enthalpy 0.290889 Eh
Thermal correction to Gibbs Free Energy 0.226938 Eh
Sum of electronic and zero-point Energies -709.577850 Eh
Sum of electronic and thermal Energies -709.561157 Eh
Sum of electronic and thermal Enthalpies -709.560213 Eh
Sum of electronic and thermal Free Energies -709.624164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1399 3.2003 0.8020 3.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0213 -95.6378 -101.6177 6.6043 -7.1965 4.8962

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