GENERAL INFO

Title: 000139063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71573
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: -290.756337357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3280 -0.1722 1.4770 1.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7487 -45.7538 -46.5510 -0.8442 0.0865 1.7090

JOB |

Energies

Energy Value Units
SCF Done: -290.756313357 Eh
Zero-point correction 0.178497 Eh
Thermal correction to Energy 0.187777 Eh
Thermal correction to Enthalpy 0.188721 Eh
Thermal correction to Gibbs Free Energy 0.143800 Eh
Sum of electronic and zero-point Energies -290.577817 Eh
Sum of electronic and thermal Energies -290.568537 Eh
Sum of electronic and thermal Enthalpies -290.567592 Eh
Sum of electronic and thermal Free Energies -290.612514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3141 0.4128 1.4321 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6505 -46.4233 -45.9790 -0.5525 0.0139 -1.6485

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