GENERAL INFO

Title: 000247771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N
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: -290.743476037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4037 -0.5064 0.5484 1.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5555 -41.9424 -42.4177 -2.4538 -2.5828 -0.9710

JOB |

Energies

Energy Value Units
SCF Done: -290.743489144 Eh
Zero-point correction 0.178404 Eh
Thermal correction to Energy 0.187967 Eh
Thermal correction to Enthalpy 0.188911 Eh
Thermal correction to Gibbs Free Energy 0.143886 Eh
Sum of electronic and zero-point Energies -290.565085 Eh
Sum of electronic and thermal Energies -290.555522 Eh
Sum of electronic and thermal Enthalpies -290.554578 Eh
Sum of electronic and thermal Free Energies -290.599604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3607 -0.5923 0.5705 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9864 -41.7337 -42.5001 -1.6486 -2.8486 -0.8091

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