GENERAL INFO

Title: 000109196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85485
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: -527.478126117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2313 -0.8998 -0.7563 1.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5038 -84.9994 -87.6045 3.9429 2.7189 -2.1022

JOB |

Energies

Energy Value Units
SCF Done: -527.478122315 Eh
Zero-point correction 0.368357 Eh
Thermal correction to Energy 0.386610 Eh
Thermal correction to Enthalpy 0.387554 Eh
Thermal correction to Gibbs Free Energy 0.320803 Eh
Sum of electronic and zero-point Energies -527.109765 Eh
Sum of electronic and thermal Energies -527.091512 Eh
Sum of electronic and thermal Enthalpies -527.090568 Eh
Sum of electronic and thermal Free Energies -527.157319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2374 -0.9035 -0.7500 1.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4489 -85.0646 -87.6358 3.9572 2.6812 -2.1693

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