GENERAL INFO

Title: 000096012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64667
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: -527.466291248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6926 0.0849 0.7268 1.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9489 -86.1164 -87.2915 1.4618 1.7157 -0.6697

JOB |

Energies

Energy Value Units
SCF Done: -527.466265828 Eh
Zero-point correction 0.368317 Eh
Thermal correction to Energy 0.386103 Eh
Thermal correction to Enthalpy 0.387047 Eh
Thermal correction to Gibbs Free Energy 0.322350 Eh
Sum of electronic and zero-point Energies -527.097949 Eh
Sum of electronic and thermal Energies -527.080163 Eh
Sum of electronic and thermal Enthalpies -527.079219 Eh
Sum of electronic and thermal Free Energies -527.143916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 -0.0478 0.7099 1.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0917 -86.0202 -87.2431 1.4412 -1.8355 0.5560

Report data Creative Commons License
This HTML file Creative Commons License