GENERAL INFO

Title: 000020505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14803
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: -711.020060833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3105 0.6811 1.0237 1.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6650 -89.7267 -101.0173 4.2680 2.2869 -0.0413

JOB |

Energies

Energy Value Units
SCF Done: -711.020042144 Eh
Zero-point correction 0.296785 Eh
Thermal correction to Energy 0.312847 Eh
Thermal correction to Enthalpy 0.313791 Eh
Thermal correction to Gibbs Free Energy 0.252089 Eh
Sum of electronic and zero-point Energies -710.723257 Eh
Sum of electronic and thermal Energies -710.707195 Eh
Sum of electronic and thermal Enthalpies -710.706251 Eh
Sum of electronic and thermal Free Energies -710.767953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2972 0.6454 -1.0631 1.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3976 -89.7012 -100.9802 -3.9195 2.2559 -0.5021

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