GENERAL INFO

Title: 000253395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158225
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: -709.870201666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5287 0.0497 -1.0083 1.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7930 -95.6676 -93.6884 -0.1809 0.7538 8.1282

JOB |

Energies

Energy Value Units
SCF Done: -709.870244557 Eh
Zero-point correction 0.276444 Eh
Thermal correction to Energy 0.291247 Eh
Thermal correction to Enthalpy 0.292191 Eh
Thermal correction to Gibbs Free Energy 0.234692 Eh
Sum of electronic and zero-point Energies -709.593801 Eh
Sum of electronic and thermal Energies -709.578997 Eh
Sum of electronic and thermal Enthalpies -709.578053 Eh
Sum of electronic and thermal Free Energies -709.635553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5499 -0.0106 -0.9981 1.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9638 -95.5873 -93.7335 0.4925 0.0336 -8.1690

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