GENERAL INFO

Title: 000156469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -522.700844932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 -0.7341 0.0555 1.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9162 -80.2867 -81.1146 1.9525 -0.8808 -1.6181

JOB |

Energies

Energy Value Units
SCF Done: -522.700843468 Eh
Zero-point correction 0.281465 Eh
Thermal correction to Energy 0.295822 Eh
Thermal correction to Enthalpy 0.296766 Eh
Thermal correction to Gibbs Free Energy 0.240204 Eh
Sum of electronic and zero-point Energies -522.419379 Eh
Sum of electronic and thermal Energies -522.405021 Eh
Sum of electronic and thermal Enthalpies -522.404077 Eh
Sum of electronic and thermal Free Energies -522.460640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 0.6225 -0.3819 1.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8850 -79.0789 -82.3314 2.0127 -0.3837 0.0987

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