GENERAL INFO

Title: 000294796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185981
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: -709.847194545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5651 0.9716 1.6486 1.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1487 -82.6422 -100.7154 -4.9346 -4.4457 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -709.847163057 Eh
Zero-point correction 0.275259 Eh
Thermal correction to Energy 0.290574 Eh
Thermal correction to Enthalpy 0.291518 Eh
Thermal correction to Gibbs Free Energy 0.228934 Eh
Sum of electronic and zero-point Energies -709.571904 Eh
Sum of electronic and thermal Energies -709.556589 Eh
Sum of electronic and thermal Enthalpies -709.555645 Eh
Sum of electronic and thermal Free Energies -709.618229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5705 -1.0850 -1.5743 1.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7210 -83.2622 -100.2935 5.8259 3.9243 -0.9419

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