GENERAL INFO

Title: 000229666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141415
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: -709.765692293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5665 0.9092 -2.1499 6.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1909 -97.9139 -92.3267 -3.3189 9.3365 1.3434

JOB |

Energies

Energy Value Units
SCF Done: -709.765679573 Eh
Zero-point correction 0.271263 Eh
Thermal correction to Energy 0.287118 Eh
Thermal correction to Enthalpy 0.288062 Eh
Thermal correction to Gibbs Free Energy 0.226873 Eh
Sum of electronic and zero-point Energies -709.494417 Eh
Sum of electronic and thermal Energies -709.478561 Eh
Sum of electronic and thermal Enthalpies -709.477617 Eh
Sum of electronic and thermal Free Energies -709.538807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5246 2.4479 -0.0778 6.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5477 -95.1912 -95.1858 -9.9475 -0.0699 -3.9139

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