GENERAL INFO

Title: 000020504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.018023942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6376 -0.8398 -0.3459 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5859 -98.7850 -96.6614 0.9208 0.5454 0.9106

JOB |

Energies

Energy Value Units
SCF Done: -711.018006174 Eh
Zero-point correction 0.297354 Eh
Thermal correction to Energy 0.313477 Eh
Thermal correction to Enthalpy 0.314421 Eh
Thermal correction to Gibbs Free Energy 0.252031 Eh
Sum of electronic and zero-point Energies -710.720653 Eh
Sum of electronic and thermal Energies -710.704529 Eh
Sum of electronic and thermal Enthalpies -710.703585 Eh
Sum of electronic and thermal Free Energies -710.765975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6379 -0.8605 -0.2889 2.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0216 -98.6781 -96.7793 0.7177 0.3727 1.0199

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