GENERAL INFO

Title: 000007912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -291.967653945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1312 -0.3716 0.8596 0.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5990 -46.9722 -47.1844 0.1725 -0.4249 1.9261

JOB |

Energies

Energy Value Units
SCF Done: -291.967661947 Eh
Zero-point correction 0.201128 Eh
Thermal correction to Energy 0.210930 Eh
Thermal correction to Enthalpy 0.211874 Eh
Thermal correction to Gibbs Free Energy 0.166692 Eh
Sum of electronic and zero-point Energies -291.766534 Eh
Sum of electronic and thermal Energies -291.756732 Eh
Sum of electronic and thermal Enthalpies -291.755788 Eh
Sum of electronic and thermal Free Energies -291.800970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1762 0.3384 0.8649 0.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6494 -46.8493 -47.3115 0.2629 0.5256 -1.9381

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