GENERAL INFO

Title: 000047382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30276
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: -527.467599428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9094 -0.0939 -0.1165 0.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4102 -84.7214 -86.8665 -1.2131 -1.5335 -0.1785

JOB |

Energies

Energy Value Units
SCF Done: -527.467442369 Eh
Zero-point correction 0.368569 Eh
Thermal correction to Energy 0.386734 Eh
Thermal correction to Enthalpy 0.387679 Eh
Thermal correction to Gibbs Free Energy 0.322086 Eh
Sum of electronic and zero-point Energies -527.098873 Eh
Sum of electronic and thermal Energies -527.080708 Eh
Sum of electronic and thermal Enthalpies -527.079764 Eh
Sum of electronic and thermal Free Energies -527.145356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9122 -0.0821 -0.1074 0.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8185 -84.3628 -86.8426 -0.6164 1.5562 -0.1271

Report data Creative Commons License
This HTML file Creative Commons License