GENERAL INFO

Title: 000008902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8420
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: -291.963211810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.3788 -0.9079 0.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6883 -47.0441 -46.1670 -0.0021 -0.0014 -1.9068

JOB |

Energies

Energy Value Units
SCF Done: -291.963189406 Eh
Zero-point correction 0.202125 Eh
Thermal correction to Energy 0.212040 Eh
Thermal correction to Enthalpy 0.212984 Eh
Thermal correction to Gibbs Free Energy 0.166924 Eh
Sum of electronic and zero-point Energies -291.761064 Eh
Sum of electronic and thermal Energies -291.751150 Eh
Sum of electronic and thermal Enthalpies -291.750206 Eh
Sum of electronic and thermal Free Energies -291.796266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.3240 0.9289 0.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6883 -46.8330 -46.4320 0.0007 -0.0009 1.9778

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