GENERAL INFO

Title: 000105534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86722
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: -522.663515791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0195 2.2867 -1.9416 4.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4093 -80.9643 -82.0659 10.8711 -9.4954 2.8836

JOB |

Energies

Energy Value Units
SCF Done: -522.663572576 Eh
Zero-point correction 0.279967 Eh
Thermal correction to Energy 0.294281 Eh
Thermal correction to Enthalpy 0.295225 Eh
Thermal correction to Gibbs Free Energy 0.239318 Eh
Sum of electronic and zero-point Energies -522.383605 Eh
Sum of electronic and thermal Energies -522.369291 Eh
Sum of electronic and thermal Enthalpies -522.368347 Eh
Sum of electronic and thermal Free Energies -522.424255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9872 2.0494 2.2353 4.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1636 -80.2782 -83.1253 -9.9993 -11.3553 -2.8429

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