GENERAL INFO

Title: 000047380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -527.446570794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6492 0.2799 -0.0961 0.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9829 -84.6806 -86.1463 0.6997 -0.9555 0.4629

JOB |

Energies

Energy Value Units
SCF Done: -527.446453932 Eh
Zero-point correction 0.368470 Eh
Thermal correction to Energy 0.386321 Eh
Thermal correction to Enthalpy 0.387265 Eh
Thermal correction to Gibbs Free Energy 0.323563 Eh
Sum of electronic and zero-point Energies -527.077984 Eh
Sum of electronic and thermal Energies -527.060133 Eh
Sum of electronic and thermal Enthalpies -527.059189 Eh
Sum of electronic and thermal Free Energies -527.122891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6594 -0.2679 -0.0423 0.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1476 -84.7197 -85.9823 0.7057 0.8308 -0.5303

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