GENERAL INFO

Title: 000117815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 N 3
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: -598.771287249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 -0.1343 -1.2947 1.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0058 -85.6495 -98.2642 -0.0085 0.0231 -0.5873

JOB |

Energies

Energy Value Units
SCF Done: -598.771361092 Eh
Zero-point correction 0.375465 Eh
Thermal correction to Energy 0.395041 Eh
Thermal correction to Enthalpy 0.395986 Eh
Thermal correction to Gibbs Free Energy 0.325566 Eh
Sum of electronic and zero-point Energies -598.395896 Eh
Sum of electronic and thermal Energies -598.376320 Eh
Sum of electronic and thermal Enthalpies -598.375376 Eh
Sum of electronic and thermal Free Energies -598.445795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0179 -0.0169 1.3017 1.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0041 -85.6465 -98.3081 0.0050 0.0179 -0.5683

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