GENERAL INFO

Title: 000010425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -291.108775473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6939 0.2880 -0.1482 2.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1428 -36.1990 -38.3380 0.8423 -1.2183 1.1080

JOB |

Energies

Energy Value Units
SCF Done: -291.108765741 Eh
Zero-point correction 0.193087 Eh
Thermal correction to Energy 0.202121 Eh
Thermal correction to Enthalpy 0.203065 Eh
Thermal correction to Gibbs Free Energy 0.160130 Eh
Sum of electronic and zero-point Energies -290.915679 Eh
Sum of electronic and thermal Energies -290.906645 Eh
Sum of electronic and thermal Enthalpies -290.905700 Eh
Sum of electronic and thermal Free Energies -290.948636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3163 -0.2217 0.1553 2.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4939 -35.8676 -38.7180 -0.6547 1.2338 0.6570

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