GENERAL INFO

Title: 000284168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.041503234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3225 0.6741 0.5286 1.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3537 -90.6671 -96.4063 0.7074 -5.0777 -3.5054

JOB |

Energies

Energy Value Units
SCF Done: -711.041443238 Eh
Zero-point correction 0.295116 Eh
Thermal correction to Energy 0.312492 Eh
Thermal correction to Enthalpy 0.313436 Eh
Thermal correction to Gibbs Free Energy 0.246860 Eh
Sum of electronic and zero-point Energies -710.746328 Eh
Sum of electronic and thermal Energies -710.728951 Eh
Sum of electronic and thermal Enthalpies -710.728007 Eh
Sum of electronic and thermal Free Energies -710.794583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2403 -0.6131 -0.7523 1.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5049 -91.2122 -98.5102 -3.7163 2.8943 2.3602

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