GENERAL INFO

Title: 000201652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -525.047847694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4136 -0.0554 -0.5476 0.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0344 -82.4205 -84.8762 -0.0371 0.5321 0.6052

JOB |

Energies

Energy Value Units
SCF Done: -525.048022880 Eh
Zero-point correction 0.327475 Eh
Thermal correction to Energy 0.341144 Eh
Thermal correction to Enthalpy 0.342089 Eh
Thermal correction to Gibbs Free Energy 0.290067 Eh
Sum of electronic and zero-point Energies -524.720548 Eh
Sum of electronic and thermal Energies -524.706879 Eh
Sum of electronic and thermal Enthalpies -524.705934 Eh
Sum of electronic and thermal Free Energies -524.757956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 0.0205 0.5638 0.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0523 -82.5246 -84.8128 -0.0621 0.3712 -0.8395

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