GENERAL INFO

Title: 000019715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 1
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: -614.180142532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2157 1.7794 -0.0745 12.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5181 -78.9696 -76.1873 -7.4240 -0.6808 -0.3353

JOB |

Energies

Energy Value Units
SCF Done: -614.180170452 Eh
Zero-point correction 0.287660 Eh
Thermal correction to Energy 0.303631 Eh
Thermal correction to Enthalpy 0.304575 Eh
Thermal correction to Gibbs Free Energy 0.242259 Eh
Sum of electronic and zero-point Energies -613.892511 Eh
Sum of electronic and thermal Energies -613.876539 Eh
Sum of electronic and thermal Enthalpies -613.875595 Eh
Sum of electronic and thermal Free Energies -613.937911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9116 -1.4892 -0.3385 11.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
11.8292 -79.7414 -76.1781 -6.8031 0.6762 -0.3432

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