GENERAL INFO

Title: 000117479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89515
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: -291.959910699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 0.3838 -0.9878 1.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9202 -47.1225 -46.2666 1.2222 -2.6586 2.0655

JOB |

Energies

Energy Value Units
SCF Done: -291.959881174 Eh
Zero-point correction 0.202016 Eh
Thermal correction to Energy 0.211946 Eh
Thermal correction to Enthalpy 0.212890 Eh
Thermal correction to Gibbs Free Energy 0.166770 Eh
Sum of electronic and zero-point Energies -291.757866 Eh
Sum of electronic and thermal Energies -291.747935 Eh
Sum of electronic and thermal Enthalpies -291.746991 Eh
Sum of electronic and thermal Free Energies -291.793111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -0.3177 1.0111 1.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8737 -46.8757 -46.6220 -1.0256 2.7191 2.1607

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