GENERAL INFO

Title: 000051433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 2
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: -709.862368325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3827 -0.3097 -3.2850 4.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6689 -93.0353 -103.2922 4.7658 11.1992 -3.1877

JOB |

Energies

Energy Value Units
SCF Done: -709.862344997 Eh
Zero-point correction 0.273975 Eh
Thermal correction to Energy 0.289569 Eh
Thermal correction to Enthalpy 0.290514 Eh
Thermal correction to Gibbs Free Energy 0.230710 Eh
Sum of electronic and zero-point Energies -709.588370 Eh
Sum of electronic and thermal Energies -709.572776 Eh
Sum of electronic and thermal Enthalpies -709.571831 Eh
Sum of electronic and thermal Free Energies -709.631635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2535 0.1526 -3.3863 4.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5771 -92.0525 -104.3630 5.9081 -10.3986 2.8334

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