GENERAL INFO

Title: 000126882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.415892655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9643 -3.5940 -0.0005 16.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3419 -84.5254 -80.7255 2.1716 0.0041 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -711.415884835 Eh
Zero-point correction 0.308000 Eh
Thermal correction to Energy 0.323919 Eh
Thermal correction to Enthalpy 0.324863 Eh
Thermal correction to Gibbs Free Energy 0.263744 Eh
Sum of electronic and zero-point Energies -711.107885 Eh
Sum of electronic and thermal Energies -711.091966 Eh
Sum of electronic and thermal Enthalpies -711.091022 Eh
Sum of electronic and thermal Free Energies -711.152141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6505 3.0796 -0.0001 15.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5548 -85.0932 -80.7255 0.2102 -0.0047 0.0031

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