GENERAL INFO

Title: 000046039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 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: -727.460404681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9044 0.7850 0.8341 6.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5946 -79.0604 -87.6399 4.0493 6.1191 3.2652

JOB |

Energies

Energy Value Units
SCF Done: -727.460385326 Eh
Zero-point correction 0.297701 Eh
Thermal correction to Energy 0.314954 Eh
Thermal correction to Enthalpy 0.315898 Eh
Thermal correction to Gibbs Free Energy 0.252122 Eh
Sum of electronic and zero-point Energies -727.162684 Eh
Sum of electronic and thermal Energies -727.145431 Eh
Sum of electronic and thermal Enthalpies -727.144487 Eh
Sum of electronic and thermal Free Energies -727.208263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6060 -0.8755 -0.6650 5.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0205 -77.3350 -88.6744 -8.3174 -4.6843 1.2612

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