GENERAL INFO

Title: 000138901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71705
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: -290.758615028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2899 1.6954 -0.0290 1.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2081 -46.7856 -45.5445 1.0131 -0.0151 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -290.758609198 Eh
Zero-point correction 0.176517 Eh
Thermal correction to Energy 0.185264 Eh
Thermal correction to Enthalpy 0.186209 Eh
Thermal correction to Gibbs Free Energy 0.144277 Eh
Sum of electronic and zero-point Energies -290.582093 Eh
Sum of electronic and thermal Energies -290.573345 Eh
Sum of electronic and thermal Enthalpies -290.572401 Eh
Sum of electronic and thermal Free Energies -290.614332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 -1.7033 0.0100 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2611 -46.8970 -45.5443 1.2009 -0.0056 0.0082

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