GENERAL INFO

Title: 000023635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -521.458779282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 -1.3267 0.5527 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3186 -87.9869 -74.6738 2.2217 -0.0383 3.6505

JOB |

Energies

Energy Value Units
SCF Done: -521.458739853 Eh
Zero-point correction 0.260095 Eh
Thermal correction to Energy 0.272951 Eh
Thermal correction to Enthalpy 0.273895 Eh
Thermal correction to Gibbs Free Energy 0.220164 Eh
Sum of electronic and zero-point Energies -521.198645 Eh
Sum of electronic and thermal Energies -521.185789 Eh
Sum of electronic and thermal Enthalpies -521.184844 Eh
Sum of electronic and thermal Free Energies -521.238576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3956 1.1170 -0.5147 1.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8711 -86.9145 -74.5354 -5.2489 0.6581 3.3243

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