GENERAL INFO

Title: 000181238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106268
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: -522.689194969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4472 0.9462 -0.2377 1.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8612 -78.7482 -78.9719 6.4681 0.0357 -0.5897

JOB |

Energies

Energy Value Units
SCF Done: -522.688832722 Eh
Zero-point correction 0.287463 Eh
Thermal correction to Energy 0.298893 Eh
Thermal correction to Enthalpy 0.299837 Eh
Thermal correction to Gibbs Free Energy 0.249666 Eh
Sum of electronic and zero-point Energies -522.401370 Eh
Sum of electronic and thermal Energies -522.389940 Eh
Sum of electronic and thermal Enthalpies -522.388996 Eh
Sum of electronic and thermal Free Energies -522.439167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4413 -0.4545 -0.8731 1.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7864 -79.2575 -78.4370 4.3446 4.7443 0.1161

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