GENERAL INFO

Title: 000249795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153053
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: -709.859715316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3566 0.1508 0.6446 1.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5240 -110.0105 -91.6774 -0.4310 -2.4723 1.1369

JOB |

Energies

Energy Value Units
SCF Done: -709.859650291 Eh
Zero-point correction 0.275428 Eh
Thermal correction to Energy 0.290031 Eh
Thermal correction to Enthalpy 0.290975 Eh
Thermal correction to Gibbs Free Energy 0.233216 Eh
Sum of electronic and zero-point Energies -709.584222 Eh
Sum of electronic and thermal Energies -709.569619 Eh
Sum of electronic and thermal Enthalpies -709.568675 Eh
Sum of electronic and thermal Free Energies -709.626434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3531 -0.0229 -0.6682 1.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2068 -109.8953 -91.7846 -0.3944 2.5745 -1.8778

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