GENERAL INFO

Title: 000034810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.821544097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0176 -0.0021 1.5602 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6951 -82.9332 -96.9319 -0.0035 5.8028 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -671.821548085 Eh
Zero-point correction 0.266704 Eh
Thermal correction to Energy 0.282488 Eh
Thermal correction to Enthalpy 0.283432 Eh
Thermal correction to Gibbs Free Energy 0.221994 Eh
Sum of electronic and zero-point Energies -671.554844 Eh
Sum of electronic and thermal Energies -671.539060 Eh
Sum of electronic and thermal Enthalpies -671.538116 Eh
Sum of electronic and thermal Free Energies -671.599554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0331 -0.0027 -1.5501 1.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6903 -82.9332 -96.7944 0.0077 5.4941 -0.0021

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