GENERAL INFO

Title: 000005071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -523.906041611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7195 -0.0660 -0.9251 1.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9045 -80.4243 -82.6360 -1.0377 -2.2487 1.9066

JOB |

Energies

Energy Value Units
SCF Done: -523.906031167 Eh
Zero-point correction 0.309828 Eh
Thermal correction to Energy 0.321445 Eh
Thermal correction to Enthalpy 0.322389 Eh
Thermal correction to Gibbs Free Energy 0.273817 Eh
Sum of electronic and zero-point Energies -523.596203 Eh
Sum of electronic and thermal Energies -523.584586 Eh
Sum of electronic and thermal Enthalpies -523.583642 Eh
Sum of electronic and thermal Free Energies -523.632214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7256 0.1538 -0.9101 1.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9572 -80.0815 -83.0191 -1.2450 2.0485 -1.6449

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