GENERAL INFO

Title: 000264132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163336
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: -709.849317675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4968 3.5621 2.0788 7.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3074 -93.6019 -92.7111 11.2200 2.5703 -5.0887

JOB |

Energies

Energy Value Units
SCF Done: -709.849295737 Eh
Zero-point correction 0.274502 Eh
Thermal correction to Energy 0.290382 Eh
Thermal correction to Enthalpy 0.291326 Eh
Thermal correction to Gibbs Free Energy 0.228884 Eh
Sum of electronic and zero-point Energies -709.574794 Eh
Sum of electronic and thermal Energies -709.558914 Eh
Sum of electronic and thermal Enthalpies -709.557970 Eh
Sum of electronic and thermal Free Energies -709.620412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5468 3.3289 2.2981 7.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2902 -92.9077 -93.2713 11.2535 3.3896 -5.1694

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