GENERAL INFO

Title: 000079081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -290.773510517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1233 -0.2197 -0.8597 0.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1691 -43.0063 -46.6974 -0.5752 -1.6052 1.2772

JOB |

Energies

Energy Value Units
SCF Done: -290.773509511 Eh
Zero-point correction 0.182791 Eh
Thermal correction to Energy 0.190081 Eh
Thermal correction to Enthalpy 0.191025 Eh
Thermal correction to Gibbs Free Energy 0.152055 Eh
Sum of electronic and zero-point Energies -290.590718 Eh
Sum of electronic and thermal Energies -290.583429 Eh
Sum of electronic and thermal Enthalpies -290.582484 Eh
Sum of electronic and thermal Free Energies -290.621455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 -0.2417 0.8536 0.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1662 -42.9256 -46.8242 0.6025 -1.5720 -1.2121

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